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

• ChemBase编号: 457404
• 分子式: C30H34FN3O5
• 平均质量: 535.6064632
• 单一同位素质量: 535.24824942
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c(OC)cccc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C30H34FN3O5/c1-37-26-7-5-4-6-21(26)16-32-29(35)22-15-23(30(36)33-25-11-9-24(31)10-12-25)19-34(18-22)17-20-8-13-27(38-2)28(14-20)39-3/h4-14,22-23H,15-19H2,1-3H3,(H,32,35)(H,33,36)/t22-,23+/m0/s1
• InChIKey: VBZZFRBFTIBAGC-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8769333
• LogD (pH = 7.4): 2.624884
• Log P: 3.7675092
• 摩尔折射率: 148.1293 cm^3
• 极化性: 56.5122 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.14
• LOG S: -4.2
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7