(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 791581
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2cccnc2)C[C@H](C1)C(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)11-26-12-17(14-28-20-4-3-6-22-10-20)8-18(13-26)21(27)24-7-5-19-9-23-15-25-19/h3-4,6,9-10,15-18H,5,7-8,11-14H2,1-2H3,(H,23,25)(H,24,27)/t17-,18+/m0/s1
• InChIKey: UCANIGKOWXIVQU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-isobutyl-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.100018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1638906
• LogD (pH = 7.4): -1.2392573
• Log P: 1.091042
• 摩尔折射率: 108.8282 cm^3
• 极化性: 42.462975 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 2.04
• LOG S: -3.21
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8