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

• ChemBase编号: 712193
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(C2CN(C(=O)NCC3CCCCC3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)NCC1CCCCC1)C
• InChI: InChI=1S/C21H37N5O/c1-24(2)12-7-14-25-15-11-22-20(25)19-10-6-13-26(17-19)21(27)23-16-18-8-4-3-5-9-18/h11,15,18-19H,3-10,12-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: FQGAWOSYZMMGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carboxamide
• 别名: N-(cyclohexylmethyl)-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.434903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9293077
• LogD (pH = 7.4): -0.115885854
• Log P: 2.1539624
• 摩尔折射率: 110.3966 cm^3
• 极化性: 42.621216 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7