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

• ChemBase编号: 700582
• 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)NCc2c(OC)cccc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C32H32FN3O3/c1-39-30-9-5-4-8-25(30)18-34-31(37)26-17-27(32(38)35-29-14-12-28(33)13-15-29)21-36(20-26)19-22-10-11-23-6-2-3-7-24(23)16-22/h2-16,26-27H,17-21H2,1H3,(H,34,37)(H,35,38)/t26-,27+/m0/s1
• InChIKey: MMEYXJWKMMSECQ-RRPNLBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 58.963745 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
• Acid pKa: 14.160571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7479465
• LogD (pH = 7.4): 3.1781526
• Log P: 5.0723286
• 摩尔折射率: 151.6531 cm^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 6.66
• LOG S: -5.85