3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 378432
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C23H31N3O3/c1-16(2)10-18-12-19(25(4)24-18)22(27)26-9-5-8-23(3,14-26)13-17-6-7-20-21(11-17)29-15-28-20/h6-7,11-12,16H,5,8-10,13-15H2,1-4H3
• InChIKey: RKWGEKVVGZSFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-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): 3.9774544
• LogD (pH = 7.4): 3.977538
• Log P: 3.977539
• 摩尔折射率: 123.5533 cm^3
• 极化性: 43.24575 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -7.16
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5