3-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-phenylpiperidine

• ChemBase编号: 635027
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)(C)c1ccccc1)C)C
• InChI: InChI=1S/C21H29N3O/c1-16(2)13-18-14-19(23(4)22-18)20(25)24-12-8-11-21(3,15-24)17-9-6-5-7-10-17/h5-7,9-10,14,16H,8,11-13,15H2,1-4H3
• InChIKey: BOJCZXZJSJGKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-phenylpiperidine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9096522
• LogD (pH = 7.4): 3.909736
• Log P: 3.9097369
• 摩尔折射率: 113.1854 cm^3
• 极化性: 38.940372 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -6.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4