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

• ChemBase编号: 730431
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(c(c(cc1C)CN1CC(Cn2cncc2)CCC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H27N5O/c1-14-9-18(15(2)23(14)20-16(3)24)12-21-7-4-5-17(10-21)11-22-8-6-19-13-22/h6,8-9,13,17H,4-5,7,10-12H2,1-3H3,(H,20,24)
• InChIKey: YOPULSHWAIKHTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.825468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9925148
• LogD (pH = 7.4): -1.1532224
• Log P: 0.5523226
• 摩尔折射率: 98.0272 cm^3
• 极化性: 36.45839 Å^3

Provided by Chembridge

• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.26