3-(hydroxymethyl)-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 517710
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(CC(O)(CO)CCC1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C19H24N2O3/c22-15-19(23)8-4-10-21(14-19)12-16-5-3-7-18(11-16)24-13-17-6-1-2-9-20-17/h1-3,5-7,9,11,22-23H,4,8,10,12-15H2
• InChIKey: MCPWUXZSVDSOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[3-(pyridin-2-ylmethoxy)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.5751915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3554758
• LogD (pH = 7.4): 0.4248487
• Log P: 1.3543731
• 摩尔折射率: 92.6828 cm^3
• 极化性: 36.46003 Å^3
• 极化表面积: 65.82 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: 2
• Log P: 0.79
• LOG S: 0.04
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6