(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 347243
• 分子式: C29H31F2N3O4
• 平均质量: 523.5709464
• 单一同位素质量: 523.22826293
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C29H31F2N3O4/c1-37-26-12-5-20(13-27(26)38-2)16-34-17-21(28(35)32-15-19-3-6-23(30)7-4-19)14-22(18-34)29(36)33-25-10-8-24(31)9-11-25/h3-13,21-22H,14-18H2,1-2H3,(H,32,35)(H,33,36)/t21-,22+/m0/s1
• InChIKey: JXDHTTNXVFCPMK-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[(4-fluorophenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-1-(3,4-dimethoxybenzyl)-N-(4-fluorobenzyl)-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.90244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1570522
• LogD (pH = 7.4): 2.900195
• Log P: 4.0678825
• 摩尔折射率: 141.8825 cm^3
• 极化性: 53.674393 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.36
• LOG S: -4.58
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7