[(3S,5R)-1-benzoyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 361193
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2ccccc2)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21-8-5-9-22(11-10-21)13-17-12-18(16-24)15-23(14-17)20(25)19-6-3-2-4-7-19/h2-4,6-7,17-18,24H,5,8-16H2,1H3/t17-,18+/m1/s1
• InChIKey: DGILIYGNMQRIAQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-benzoyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-benzoyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-benzoyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0053658
• LogD (pH = 7.4): -1.4927725
• Log P: 0.67713207
• 摩尔折射率: 102.3171 cm^3
• 极化性: 39.315872 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.96
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4