1-{1-[3-(1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 458768
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)CCn2cncc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCn1ccnc1
• InChI: InChI=1S/C20H33N5O3/c1-28-14-8-22-20(27)17-3-2-9-25(15-17)18-4-11-24(12-5-18)19(26)6-10-23-13-7-21-16-23/h7,13,16-18H,2-6,8-12,14-15H2,1H3,(H,22,27)
• InChIKey: TVHVRZHIALCNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[3-(imidazol-1-yl)propanoyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[3-(1H-imidazol-1-yl)propanoyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8619976
• LogD (pH = 7.4): -3.1246524
• Log P: -0.9405604
• 摩尔折射率: 107.7505 cm^3
• 极化性: 41.653896 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -3.05
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8