1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 374990
• 分子式: C19H32N4O3S
• 平均质量: 396.54738
• 单一同位素质量: 396.2195119
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1CCC(C(=O)N)CC1)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H32N4O3S/c1-2-3-9-23-17(13-22-10-7-16(8-11-22)18(20)24)12-21-19(23)27(25,26)14-15-5-4-6-15/h12,15-16H,2-11,13-14H2,1H3,(H2,20,24)
• InChIKey: BBDUYILMKLLXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.556329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0886047
• LogD (pH = 7.4): 1.4252748
• Log P: 1.4318105
• 摩尔折射率: 106.3443 cm^3
• 极化性: 41.984947 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.49
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 7