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

• ChemBase编号: 365233
• 分子式: C26H37N3O5
• 平均质量: 471.58908
• 单一同位素质量: 471.2733213
• SMILES: [C@H]1(C(=O)NCCCOC)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H37N3O5/c1-19-6-8-23(14-28-19)34-18-21-12-22(26(30)27-10-5-11-31-2)17-29(16-21)15-20-7-9-24(32-3)25(13-20)33-4/h6-9,13-14,21-22H,5,10-12,15-18H2,1-4H3,(H,27,30)/t21-,22+/m0/s1
• InChIKey: XLJVXQSUEZFVDZ-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118415
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4472834
• LogD (pH = 7.4): 0.46727383
• Log P: 1.4757361
• 摩尔折射率: 131.3788 cm^3
• 极化性: 51.303867 Å^3
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.2
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 9