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

• ChemBase编号: 688337
• 分子式: C32H32FN3O2
• 平均质量: 509.6137832
• 单一同位素质量: 509.2478555
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c3c(ccc2)cccc3)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C32H32FN3O2/c33-28-13-15-29(16-14-28)35-32(38)27-19-26(21-36(22-27)18-17-23-7-2-1-3-8-23)31(37)34-20-25-11-6-10-24-9-4-5-12-30(24)25/h1-16,26-27H,17-22H2,(H,34,37)(H,35,38)/t26-,27+/m0/s1
• InChIKey: UOLCBIPCAWWQPK-RRPNLBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1475182
• LogD (pH = 7.4): 3.4727628
• Log P: 5.518661
• 摩尔折射率: 149.9449 cm^3
• 极化性: 58.23061 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 7.05
• LOG S: -6.88
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8