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

• ChemBase编号: 575780
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)CC(C)C
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)CC(C)C)C
• InChI: InChI=1S/C22H38N4O2/c1-17(2)13-26-14-19(16-28-21-8-7-18(3)24-12-21)11-20(15-26)22(27)23-9-6-10-25(4)5/h7-8,12,17,19-20H,6,9-11,13-16H2,1-5H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: PJOXUWMLKBFZGN-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.761082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5180254
• LogD (pH = 7.4): -2.8158436
• Log P: 1.3765287
• 摩尔折射率: 114.5596 cm^3
• 极化性: 44.872032 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -2.82
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8