1-(3-benzoylpiperidin-1-yl)-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase ID: 442984
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)cccc3)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCCC(C2)C(=O)c2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H30N2O3/c1-19-16-26(17-21-10-5-6-12-23(21)30-19)15-13-24(28)27-14-7-11-22(18-27)25(29)20-8-3-2-4-9-20/h2-6,8-10,12,19,22H,7,11,13-18H2,1H3
• InChIKey: AHEOTJSPZQIZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzoylpiperidin-1-yl)-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(3-benzoylpiperidin-1-yl)-3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• Synonyms: {1-[3-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.394562
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.248633
• LogD (pH = 7.4): 2.9249063
• Log P: 3.3406842
• Molar Refractivity: 117.9583 cm^3
• Polarizability: 45.86819 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.39
• LOG S: -4.14
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5