3-methyl-1-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)butan-1-ol

• ChemBase编号: 572051
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1nccn1C(C)C)O)C
• InChI: InChI=1S/C17H31N3O/c1-13(2)11-16(21)15-5-8-19(9-6-15)12-17-18-7-10-20(17)14(3)4/h7,10,13-16,21H,5-6,8-9,11-12H2,1-4H3
• InChIKey: CHQJVBAYBQNFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)butan-1-ol
• IUPAC传统名: 1-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6758173
• LogD (pH = 7.4): 2.090794
• Log P: 2.3157437
• 摩尔折射率: 87.5813 cm^3
• 极化性: 34.261147 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.54
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6