1-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 525469
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C16H25ClN4O2/c1-11-14(17)15(18-19(11)2)16(23)21-7-3-12(4-8-21)20-9-5-13(22)6-10-20/h12-13,22H,3-10H2,1-2H3
• InChIKey: VLOKVQCUMVCHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9382162
• LogD (pH = 7.4): -1.3194255
• Log P: 0.23342034
• 摩尔折射率: 102.5911 cm^3
• 极化性: 34.57607 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.87
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2