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

• ChemBase编号: 351451
• 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)CN1CC(CCC1)CCCO)CC1CCCCC1
• Canonical SMILES: OCCCC1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C23H39N3O3S/c27-13-5-9-19-8-4-12-25(15-19)17-22-14-24-23(30(28,29)18-21-10-11-21)26(22)16-20-6-2-1-3-7-20/h14,19-21,27H,1-13,15-18H2
• InChIKey: UVYOQASUGWVPNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.48553
• LogD (pH = 7.4): 3.158206
• Log P: 3.1792557
• 摩尔折射率: 121.1549 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.7
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 10