1-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 602982
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C17H29N3O2/c1-5-20-13(4)11-15(18-20)17(22)19-8-6-14(7-9-19)16(21)10-12(2)3/h11-12,14,16,21H,5-10H2,1-4H3
• InChIKey: ZWWGDXYQYZTLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-3-methyl-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): 2.0906596
• LogD (pH = 7.4): 2.0906634
• Log P: 2.0906634
• 摩尔折射率: 99.9942 cm^3
• 极化性: 33.65673 Å^3
• 极化表面积: 58.36 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: 0.76
• LOG S: -2.09
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5