2-(4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 716557
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H29N3O3/c1-16-18(13-24(22-16)8-9-25)12-23-7-3-6-21(2,14-23)11-17-4-5-19-20(10-17)27-15-26-19/h4-5,10,13,25H,3,6-9,11-12,14-15H2,1-2H3
• InChIKey: DLQLJAMRQLSLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47436723
• LogD (pH = 7.4): 1.2187048
• Log P: 2.5787168
• 摩尔折射率: 115.8625 cm^3
• 极化性: 40.628017 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.96
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6