1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 656711
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1cnn(c1C1CC1)C)O)C
• InChI: InChI=1S/C18H31N3O/c1-13(2)10-17(22)14-6-8-21(9-7-14)12-16-11-19-20(3)18(16)15-4-5-15/h11,13-15,17,22H,4-10,12H2,1-3H3
• InChIKey: IKDISBXUZHHDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-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): -0.38212436
• LogD (pH = 7.4): 1.382205
• Log P: 2.4151788
• 摩尔折射率: 102.4819 cm^3
• 极化性: 35.28475 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: 2.34
• LOG S: -2.42
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6