(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 829940
• 分子式: C30H35FN4O2
• 平均质量: 502.6229032
• 单一同位素质量: 502.2744046
• SMILES: [C@H]1(C(=O)N2CC(CC2)N(C)C)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C30H35FN4O2/c1-33(2)28-13-14-35(20-28)30(37)25-16-24(29(36)32-27-11-9-26(31)10-12-27)18-34(19-25)17-21-7-8-22-5-3-4-6-23(22)15-21/h3-12,15,24-25,28H,13-14,16-20H2,1-2H3,(H,32,36)/t24-,25+,28?/m1/s1
• InChIKey: FBWDIRMFQWLKLS-CRWLQCRJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-N-(4-fluorophenyl)-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.221938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7393608
• LogD (pH = 7.4): 0.3322821
• Log P: 3.6960492
• 摩尔折射率: 146.0597 cm^3
• 极化性: 56.860577 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.86
• LOG S: -4.3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5