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

• ChemBase编号: 489174
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1cnn(c1C)C)O)C
• InChI: InChI=1S/C16H29N3O/c1-12(2)9-16(20)14-5-7-19(8-6-14)11-15-10-17-18(4)13(15)3/h10,12,14,16,20H,5-9,11H2,1-4H3
• InChIKey: YVGWQCXLJANTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[(1,5-dimethyl-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): -0.76748496
• LogD (pH = 7.4): 1.0011334
• Log P: 1.9914095
• 摩尔折射率: 95.2885 cm^3
• 极化性: 32.33095 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.73
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5