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

• ChemBase编号: 332407
• 分子式: C29H31FN2O3
• 平均质量: 474.5664432
• 单一同位素质量: 474.23187108
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)Cc2c(OCC1)ccc(c2)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C29H31FN2O3/c30-27-9-7-23(8-10-27)24-4-1-5-25(16-24)29(34)32-13-14-35-28-11-6-21(15-26(28)19-32)17-31-12-2-3-22(18-31)20-33/h1,4-11,15-16,22,33H,2-3,12-14,17-20H2
• InChIKey: NWYMWAPPQFUJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({4-[3-(4-fluorophenyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-({4-[3-(4-fluorophenyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-3-yl]methanol
• 别名: [1-({4-[(4'-fluoro-3-biphenylyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2788246
• LogD (pH = 7.4): 3.0143642
• Log P: 4.218056
• 摩尔折射率: 136.3754 cm^3
• 极化性: 53.121445 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5