(3R,5R)-N-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 713289
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)CN1CCCC1)CCc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCCC1)C
• InChI: InChI=1S/C24H40N4O/c1-26(2)13-8-12-25-24(29)23-17-22(18-27-14-6-7-15-27)19-28(20-23)16-11-21-9-4-3-5-10-21/h3-5,9-10,22-23H,6-8,11-20H2,1-2H3,(H,25,29)/t22-,23-/m1/s1
• InChIKey: XPMWABKQZCXKOA-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.202812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.14816
• LogD (pH = 7.4): -3.1567163
• Log P: 2.0120544
• 摩尔折射率: 122.7563 cm^3
• 极化性: 47.758286 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.84
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9