1-cyclopentyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 521124
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1CN(C(=O)CC1)C1CCCC1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-4-23-14(3)17(13(2)21-23)11-20-19(25)15-9-10-18(24)22(12-15)16-7-5-6-8-16/h15-16H,4-12H2,1-3H3,(H,20,25)
• InChIKey: NMBWKPZWNGEGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.515907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0768498
• LogD (pH = 7.4): 1.0787708
• Log P: 1.0787953
• 摩尔折射率: 108.9794 cm^3
• 极化性: 37.331352 Å^3
• 极化表面积: 67.23 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: 1.43
• LOG S: -4.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4