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

• ChemBase编号: 576482
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: [C@H]1(C(=O)NCC(C)C)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)NCC(C)C
• InChI: InChI=1S/C26H37N3O4/c1-18(2)12-28-26(30)22-10-21(17-33-23-8-6-19(3)27-13-23)15-29(16-22)14-20-7-9-24(31-4)25(11-20)32-5/h6-9,11,13,18,21-22H,10,12,14-17H2,1-5H3,(H,28,30)/t21-,22+/m0/s1
• InChIKey: LHAMLHQKONJTNK-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21596447
• LogD (pH = 7.4): 1.6985928
• Log P: 2.707055
• 摩尔折射率: 129.2141 cm^3
• 极化性: 50.60489 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.81
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7