(3R,5R)-N-butyl-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 361201
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCCC1)CCc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCCC1
• InChI: InChI=1S/C23H37N3O/c1-2-3-12-24-23(27)22-16-21(17-25-13-7-8-14-25)18-26(19-22)15-11-20-9-5-4-6-10-20/h4-6,9-10,21-22H,2-3,7-8,11-19H2,1H3,(H,24,27)/t21-,22-/m1/s1
• InChIKey: ATERLUVFIOKGHZ-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-butyl-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-butyl-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-butyl-1-(2-phenylethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.201527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5790126
• LogD (pH = 7.4): -0.018768005
• Log P: 3.2573493
• 摩尔折射率: 113.7454 cm^3
• 极化性: 44.390083 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7