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

• ChemBase编号: 373488
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24ClN3O3/c1-13-17(21)18(22-23(13)3)19(25)24-8-4-7-20(2,11-24)10-14-5-6-15-16(9-14)27-12-26-15/h5-6,9H,4,7-8,10-12H2,1-3H3
• InChIKey: XPBKSSBPOYJVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chloro-1,5-dimethyl-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): 3.6834998
• LogD (pH = 7.4): 3.6835005
• Log P: 3.6835005
• 摩尔折射率: 114.8903 cm^3
• 极化性: 39.677265 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: 3.48
• LOG S: -6.46
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3