3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-methylpiperidine

• ChemBase编号: 387922
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-19(9-13-4-5-15-16(8-13)26-12-25-15)6-3-7-23(11-19)18(24)17-14(20)10-22(2)21-17/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3
• InChIKey: RRHKSJBXJGYIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.483939
• LogD (pH = 7.4): 3.4839392
• Log P: 3.4839392
• 摩尔折射率: 109.7406 cm^3
• 极化性: 37.922176 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.89
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3