{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridin-4-yl}methanol

• ChemBase编号: 859616
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(c2nccc(c2)CO)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: OCc1ccnc(c1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O3/c1-20(11-15-3-4-17-18(9-15)25-14-24-17)6-2-8-22(13-20)19-10-16(12-23)5-7-21-19/h3-5,7,9-10,23H,2,6,8,11-14H2,1H3
• InChIKey: ZHJFQBCWKKTVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridin-4-yl}methanol
• IUPAC传统名: {2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridin-4-yl}methanol
• 别名: {2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.898998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.698798
• LogD (pH = 7.4): 3.4532192
• Log P: 3.4856708
• 摩尔折射率: 96.9337 cm^3
• 极化性: 37.16598 Å^3
• 极化表面积: 54.82 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: 1
• Log P: 3.23
• LOG S: -5.7
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4