2-(1-methyl-1H-pyrazol-4-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 843713
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)N2CCC(CC2)CCc2ccccc2)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-26-17-21(16-25-26)22-10-9-20(15-24-22)23(28)27-13-11-19(12-14-27)8-7-18-5-3-2-4-6-18/h2-6,9-10,15-17,19H,7-8,11-14H2,1H3
• InChIKey: OTHXYAOJRIMHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6745598
• LogD (pH = 7.4): 3.6748247
• Log P: 3.674828
• 摩尔折射率: 122.4281 cm^3
• 极化性: 43.495293 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.63
• LOG S: -4.18
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5