1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 441222
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(=O)CSc2ccncc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CSc1ccncc1
• InChI: InChI=1S/C21H24N2O3S/c1-21(12-16-3-4-18-19(11-16)26-15-25-18)7-2-10-23(14-21)20(24)13-27-17-5-8-22-9-6-17/h3-6,8-9,11H,2,7,10,12-15H2,1H3
• InChIKey: VERVCQNCNRVGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-({2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}thio)pyridine

理论计算性质

JChem

• Acid pKa: 18.842781
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.883857
• LogD (pH = 7.4): 2.9843066
• Log P: 2.9857953
• 摩尔折射率: 105.9824 cm^3
• 极化性: 41.586277 Å^3
• 极化表面积: 51.66 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: 3.81
• LOG S: -5.5
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5