N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-imidazole-4-carboxamide

• ChemBase编号: 493067
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1nc[nH]c1)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1c[nH]cn1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22(19(24)18-13-20-15-21-18)17-10-6-12-23(14-17)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,13,15,17H,5-6,9-12,14H2,1H3,(H,20,21)
• InChIKey: KEZTUKMDFLWTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-imidazole-4-carboxamide
• 别名: N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.883172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49859703
• LogD (pH = 7.4): 1.229454
• Log P: 2.4805305
• 摩尔折射率: 96.7115 cm^3
• 极化性: 36.874805 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6