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

• ChemBase编号: 410733
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)OCc1ccccc1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)12-18-13-20(23(3)22-18)21(25)24-11-7-10-19(14-24)26-15-17-8-5-4-6-9-17/h4-6,8-9,13,16,19H,7,10-12,14-15H2,1-3H3
• InChIKey: ISXHAMCYAAAVQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3255708
• LogD (pH = 7.4): 3.3256543
• Log P: 3.3256555
• 摩尔折射率: 114.946 cm^3
• 极化性: 39.624546 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6