(3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 688115
• 分子式: C26H28FN3O2
• 平均质量: 433.5178232
• 单一同位素质量: 433.21655537
• SMILES: [C@H]1(C(=O)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)N(C)C
• InChI: InChI=1S/C26H28FN3O2/c1-29(2)26(32)22-14-21(25(31)28-24-11-9-23(27)10-12-24)16-30(17-22)15-18-7-8-19-5-3-4-6-20(19)13-18/h3-13,21-22H,14-17H2,1-2H3,(H,28,31)/t21-,22+/m1/s1
• InChIKey: GETMWWQWYFLVEE-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N'-(4-fluorophenyl)-N,N-dimethyl-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.221938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3670241
• LogD (pH = 7.4): 1.715499
• Log P: 3.7292027
• 摩尔折射率: 125.474 cm^3
• 极化性: 48.69272 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.39
• LOG S: -4.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5