2-(3-methyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 556820
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-15-17(14-22(19-15)11-12-23)13-20-9-5-16(6-10-20)18(24)21-7-3-2-4-8-21/h14,16,23H,2-13H2,1H3
• InChIKey: UILNOQYXJNPBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2919836
• LogD (pH = 7.4): -0.5177376
• Log P: 0.34765708
• 摩尔折射率: 106.5274 cm^3
• 极化性: 36.499355 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.1
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5