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

• ChemBase编号: 481457
• 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)NCCCC)CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H35N3O2/c1-2-3-10-23-22(27)20-13-19(15-24-11-4-5-12-24)16-25(17-20)14-18-6-8-21(26)9-7-18/h6-9,19-20,26H,2-5,10-17H2,1H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: IBCDXWMFZXLSBB-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-butyl-1-(4-hydroxybenzyl)-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): -2.7337775
• LogD (pH = 7.4): -0.08915501
• Log P: 1.8282883
• 摩尔折射率: 110.9713 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -2.27
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6