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

• ChemBase编号: 637482
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-16(2)12-25-13-18(15-27-20-7-6-17(3)23-11-20)10-19(14-25)21(26)22-8-9-24(4)5/h6-7,11,16,18-19H,8-10,12-15H2,1-5H3,(H,22,26)/t18-,19+/m0/s1
• InChIKey: IKQWNZCGUUCXQL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.675478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1422753
• LogD (pH = 7.4): -2.1227968
• Log P: 1.316569
• 摩尔折射率: 109.6942 cm^3
• 极化性: 43.029232 Å^3
• 极化表面积: 57.7 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: 3.49
• LOG S: -2.43
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7