1-(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 436273
• 分子式: C23H39N3O3S
• 平均质量: 437.63906
• 单一同位素质量: 437.27121312
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)C(O)CC)CC1CCCCC1
• Canonical SMILES: CCC(C1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)O
• InChI: InChI=1S/C23H39N3O3S/c1-2-22(27)20-10-12-25(13-11-20)16-21-14-24-23(30(28,29)17-19-8-9-19)26(21)15-18-6-4-3-5-7-18/h14,18-20,22,27H,2-13,15-17H2,1H3
• InChIKey: RZLXMEVIXFKKEQ-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-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• 别名: 1-[1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9089594
• LogD (pH = 7.4): 3.2232919
• Log P: 3.2292159
• 摩尔折射率: 120.8957 cm^3
• 极化性: 48.01162 Å^3
• 极化表面积: 75.43 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: 3.76
• LOG S: -3.72
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8