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

• ChemBase编号: 614591
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)NC1CCCCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-23(2)12-6-13-24-16-11-21-19(24)17-9-14-25(15-10-17)20(26)22-18-7-4-3-5-8-18/h11,16-18H,3-10,12-15H2,1-2H3,(H,22,26)
• InChIKey: CFDPFAYELYTGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.241254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.413939
• LogD (pH = 7.4): -0.58854705
• Log P: 1.683042
• 摩尔折射率: 105.8198 cm^3
• 极化性: 40.779736 Å^3
• 极化表面积: 53.4 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: 2.37
• LOG S: -3.86
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6