1-(1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 848964
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCC(CC1)C(O)CC)CCc1ccccc1
• Canonical SMILES: CCC(C1CCN(CC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)O
• InChI: InChI=1S/C23H35N3O3S/c1-4-22(27)20-11-13-25(14-12-20)17-21-16-24-23(30(28,29)18(2)3)26(21)15-10-19-8-6-5-7-9-19/h5-9,16,18,20,22,27H,4,10-15,17H2,1-3H3
• InChIKey: RLPSMNCSVFEQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• 别名: 1-(1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-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): 2.93593
• LogD (pH = 7.4): 3.2666912
• Log P: 3.2730618
• 摩尔折射率: 121.6607 cm^3
• 极化性: 47.93054 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: 3.07
• LOG S: -3.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7