4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 455295
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nc(cc1C)C)CC(NC1CCN(C(=O)Nc2ccccc2)CC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-15-13-17(3)25(23-15)14-16(2)21-19-9-11-24(12-10-19)20(26)22-18-7-5-4-6-8-18/h4-8,13,16,19,21H,9-12,14H2,1-3H3,(H,22,26)
• InChIKey: GKRCSBURCGVLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2731285
• LogD (pH = 7.4): -0.5396202
• Log P: 1.9456084
• 摩尔折射率: 116.6999 cm^3
• 极化性: 39.877655 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.9
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5