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

• ChemBase编号: 514664
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: [C@H]1(C(=O)NCc2c(OC)cccc2)CN(C[C@H](C1)COc1cnc(cc1)C)CC(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)CC(C)C
• InChI: InChI=1S/C25H35N3O3/c1-18(2)14-28-15-20(17-31-23-10-9-19(3)26-13-23)11-22(16-28)25(29)27-12-21-7-5-6-8-24(21)30-4/h5-10,13,18,20,22H,11-12,14-17H2,1-4H3,(H,27,29)/t20-,22+/m0/s1
• InChIKey: GCDCIGKKLGLGSK-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70414907
• LogD (pH = 7.4): 0.5757557
• Log P: 2.8647263
• 摩尔折射率: 122.7509 cm^3
• 极化性: 48.087387 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.74
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7