[3-(cyclopropylmethyl)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 785495
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(nn1C)C)CC1CC1
• InChI: InChI=1S/C16H25N3O2/c1-12-8-14(18(2)17-12)15(21)19-7-3-6-16(10-19,11-20)9-13-4-5-13/h8,13,20H,3-7,9-11H2,1-2H3
• InChIKey: SKYGVODFMQKUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77534837
• LogD (pH = 7.4): 0.7754672
• Log P: 0.77546877
• 摩尔折射率: 93.037 cm^3
• 极化性: 31.09353 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: -0.13
• LOG S: -2.52
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4