N-(2,5-dimethyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 831976
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(c(cc1C)CN1CCC(CC1)c1ccncc1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H26N4O/c1-14-12-19(15(2)23(14)21-16(3)24)13-22-10-6-18(7-11-22)17-4-8-20-9-5-17/h4-5,8-9,12,18H,6-7,10-11,13H2,1-3H3,(H,21,24)
• InChIKey: HWONQSXCNTXDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrrol-1-yl)acetamide
• 别名: N-{2,5-dimethyl-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]-1H-pyrrol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.825465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.056435
• LogD (pH = 7.4): -0.2842781
• Log P: 1.1885934
• 摩尔折射率: 98.5642 cm^3
• 极化性: 36.906265 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4