(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 792453
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H37N3O4/c1-22-9-11-27(17-32-22)37-21-25-15-26(30(34)31-14-13-23-7-5-4-6-8-23)20-33(19-25)18-24-10-12-28(35-2)29(16-24)36-3/h4-12,16-17,25-26H,13-15,18-21H2,1-3H3,(H,31,34)/t25-,26+/m0/s1
• InChIKey: RIXGDRIHWSVDFL-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 144.8375 cm^3
• 极化性: 56.51816 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 15.198337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5528669
• LogD (pH = 7.4): 2.467424
• Log P: 3.4758863

Provided by Chembridge

• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.95