4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-methyl-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 622527
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)N(c1ccccc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)N(c1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)13-7-14-25-17-12-22-20(25)18-10-15-26(16-11-18)21(27)24(3)19-8-5-4-6-9-19/h4-6,8-9,12,17-18H,7,10-11,13-16H2,1-3H3
• InChIKey: QKUUZUVETVROBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-methyl-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-N-methyl-N-phenylpiperidine-1-carboxamide
• 别名: 4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-methyl-N-phenyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3315742
• LogD (pH = 7.4): -0.50618315
• Log P: 1.765406
• 摩尔折射率: 109.4799 cm^3
• 极化性: 41.883755 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6