6-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 534399
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(ncc(c1)CNC(=O)C1CN(C(=O)CC1)CCc1ncccc1)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)25-13-16(12-23-25)11-22-20(27)17-6-7-19(26)24(14-17)10-8-18-5-3-4-9-21-18/h3-5,9,12-13,15,17H,6-8,10-11,14H2,1-2H3,(H,22,27)
• InChIKey: GMEAYBDLOUYBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.159036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59097874
• LogD (pH = 7.4): 0.63443696
• Log P: 0.63502234
• 摩尔折射率: 113.8767 cm^3
• 极化性: 39.544342 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6