1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 574385
• 分子式: C21H34N4O3S
• 平均质量: 422.58466
• 单一同位素质量: 422.23516197
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(C(=O)N)CCC1)CC1CCCCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H34N4O3S/c22-20(26)18-7-4-10-24(13-18)14-19-11-23-21(29(27,28)15-17-8-9-17)25(19)12-16-5-2-1-3-6-16/h11,16-18H,1-10,12-15H2,(H2,22,26)
• InChIKey: IQVFJEZWPLPQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.352691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5084094
• LogD (pH = 7.4): 1.9245386
• Log P: 1.9335335
• 摩尔折射率: 113.4607 cm^3
• 极化性: 44.936398 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.92
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 8