1-(2-fluorophenyl)-4-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)piperidin-4-ol

• ChemBase ID: 722736
• Molecular Formular: C30H31FN4O2
• Molecular Mass: 498.5911432
• Monoisotopic Mass: 498.24310447
• SMILES: n1(c(CN2Cc3cc(C4(CCN(c5c(F)cccc5)CC4)O)ccc3OCC2)ccc1)c1ncccc1
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C30H31FN4O2/c31-26-7-1-2-8-27(26)34-16-12-30(36,13-17-34)24-10-11-28-23(20-24)21-33(18-19-37-28)22-25-6-5-15-35(25)29-9-3-4-14-32-29/h1-11,14-15,20,36H,12-13,16-19,21-22H2
• InChIKey: FMQWJLQYQWHGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-(4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)piperidin-4-ol
• Synonyms: 1-(2-fluorophenyl)-4-(4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2699254
• LogD (pH = 7.4): 4.6388154
• Log P: 4.7852716
• Molar Refractivity: 154.3655 cm^3
• Polarizability: 54.644527 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.91
• LOG S: -6.45
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5