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

• ChemBase编号: 830822
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)17-11-18(24(4)23-17)21(26)25-9-5-8-22(3,13-25)12-16-6-7-19-20(10-16)28-14-27-19/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3
• InChIKey: QVVYPGNGKNSQON-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-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-isopropyl-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): 3.7888637
• LogD (pH = 7.4): 3.7889366
• Log P: 3.7889376
• 摩尔折射率: 118.9782 cm^3
• 极化性: 41.406418 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -6.64
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4