(3R,5S)-N3-(4-fluorophenyl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 340681
• 分子式: C32H32FN3O3
• 平均质量: 525.6131832
• 单一同位素质量: 525.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(cc2)OC)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C32H32FN3O3/c1-39-30-14-7-22(8-15-30)18-34-31(37)26-17-27(32(38)35-29-12-10-28(33)11-13-29)21-36(20-26)19-23-6-9-24-4-2-3-5-25(24)16-23/h2-16,26-27H,17-21H2,1H3,(H,34,37)(H,35,38)/t26-,27+/m0/s1
• InChIKey: SCJKSITWCJNGNQ-RRPNLBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7361209
• LogD (pH = 7.4): 3.143176
• Log P: 5.0723286
• 摩尔折射率: 151.6531 cm^3
• 极化性: 58.9635 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 6.66
• LOG S: -5.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7