methyl 1-({4-[4-(piperidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase ID: 354493
• Molecular Formular: C29H37N3O4
• Molecular Mass: 491.62178
• Monoisotopic Mass: 491.27840668
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C29H37N3O4/c1-35-29(34)24-11-15-30(16-12-24)20-22-5-10-27-25(19-22)21-32(17-18-36-27)28(33)23-6-8-26(9-7-23)31-13-3-2-4-14-31/h5-10,19,24H,2-4,11-18,20-21H2,1H3
• InChIKey: NRIDWRQCGROMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[4-(piperidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({4-[4-(piperidin-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-({4-[4-(1-piperidinyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4843841
• LogD (pH = 7.4): 3.231768
• Log P: 3.7853267
• Molar Refractivity: 142.3009 cm^3
• Polarizability: 54.131474 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.36
• LOG S: -5.32
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5