1-(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 452346
• 分子式: C22H35N3O3S
• 平均质量: 421.5966
• 单一同位素质量: 421.239913
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(C(=O)C)CCC1)CC1CCCCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C22H35N3O3S/c1-17(26)20-8-5-11-24(14-20)15-21-12-23-22(29(27,28)16-19-9-10-19)25(21)13-18-6-3-2-4-7-18/h12,18-20H,2-11,13-16H2,1H3
• InChIKey: HGEPNYXNSCSXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}piperidin-3-yl)ethanone
• 别名: 1-[1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.83599
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9215178
• LogD (pH = 7.4): 3.0678768
• Log P: 3.0701017
• 摩尔折射率: 115.1896 cm^3
• 极化性: 45.628044 Å^3
• 极化表面积: 72.27 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: 0
• Log P: 3.74
• LOG S: -2.31
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 8