1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 778103
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: O1c2c(OCC1CN1CCC(c3ncc(cc3)C)(CC1)O)cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-15-6-7-19(21-12-15)20(23)8-10-22(11-9-20)13-16-14-24-17-4-2-3-5-18(17)25-16/h2-7,12,16,23H,8-11,13-14H2,1H3
• InChIKey: KKSFBCQQWZTCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.064215645
• LogD (pH = 7.4): 1.6731486
• Log P: 2.2126906
• 摩尔折射率: 95.4435 cm^3
• 极化性: 37.5578 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.83
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3