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

• ChemBase编号: 319589
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCN(C)C)CCC1)N(c1ccccc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)N(c1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)13-8-15-25-16-12-22-20(25)18-9-7-14-26(17-18)21(27)24(3)19-10-5-4-6-11-19/h4-6,10-12,16,18H,7-9,13-15,17H2,1-3H3
• InChIKey: NYMOOCYEVQKUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-methyl-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-N-methyl-N-phenylpiperidine-1-carboxamide
• 别名: 3-{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): -2.161956
• LogD (pH = 7.4): -0.34853464
• Log P: 1.9213135
• 摩尔折射率: 109.3259 cm^3
• 极化性: 41.883663 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: 2.31
• LOG S: -3.87
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6