1-{[methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 342280
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(ncc(c1)CN(C(=O)CN1CCC(C(=O)N)CC1)C)c1cc(ccc1)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-15-4-3-5-18(10-15)25-13-16(11-22-25)12-23(2)19(26)14-24-8-6-17(7-9-24)20(21)27/h3-5,10-11,13,17H,6-9,12,14H2,1-2H3,(H2,21,27)
• InChIKey: FBKAUEODPZOYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[methyl({[1-(3-methylphenyl)pyrazol-4-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-[2-(methyl{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-oxoethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.257336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1200181
• LogD (pH = 7.4): 0.528448
• Log P: 0.89844334
• 摩尔折射率: 105.9079 cm^3
• 极化性: 40.794964 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6