3-methyl-1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol

• ChemBase编号: 576876
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1ccn(n1)C)O)C
• InChI: InChI=1S/C15H25N3O2/c1-11(2)10-14(19)12-4-8-18(9-5-12)15(20)13-6-7-17(3)16-13/h6-7,11-12,14,19H,4-5,8-10H2,1-3H3
• InChIKey: CNHGFFRTEPZAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol
• IUPAC传统名: 3-methyl-1-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol
• 别名: 3-methyl-1-{1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5342928
• LogD (pH = 7.4): 1.5342941
• Log P: 1.5342941
• 摩尔折射率: 90.0959 cm^3
• 极化性: 30.059128 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.35
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4