(3R,5R)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 642064
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2ccc(N(C)C)cc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H32N4O2/c1-24(2)19-7-5-16(6-8-19)9-10-23-20(26)17-13-18(15-22-14-17)21(27)25-11-3-4-12-25/h5-8,17-18,22H,3-4,9-15H2,1-2H3,(H,23,26)/t17-,18-/m1/s1
• InChIKey: IWGRFGOHBWBNOI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9765625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1372783
• LogD (pH = 7.4): -0.5614636
• Log P: 0.99891025
• 摩尔折射率: 108.6789 cm^3
• 极化性: 41.575516 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.99
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6