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

• ChemBase编号: 847736
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C17H29N3O2/c1-4-5-15-14(11-18-19-15)17(22)20-8-6-13(7-9-20)16(21)10-12(2)3/h11-13,16,21H,4-10H2,1-3H3,(H,18,19)
• InChIKey: ISFWHJKVWFRTPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3010926
• LogD (pH = 7.4): 2.3012042
• Log P: 2.3012424
• 摩尔折射率: 89.0713 cm^3
• 极化性: 33.73092 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.06
• LOG S: -3.2
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6