(3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 589464
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)12-23-22(27)20-11-19(14-24-9-3-4-10-24)15-25(16-20)13-18-5-7-21(26)8-6-18/h5-8,17,19-20,26H,3-4,9-16H2,1-2H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: RZHFHIMSMHDGDU-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-1-(4-hydroxybenzyl)-N-isobutyl-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.340344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8133736
• LogD (pH = 7.4): -0.16875082
• Log P: 1.7486925
• 摩尔折射率: 110.8419 cm^3
• 极化性: 43.203945 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -2.17
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6