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

• ChemBase编号: 763759
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(CC(O)(CO)CCC1)Cc1cc(c2ncccc2)ccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N2O2/c21-14-18(22)8-4-10-20(13-18)12-15-5-3-6-16(11-15)17-7-1-2-9-19-17/h1-3,5-7,9,11,21-22H,4,8,10,12-14H2
• InChIKey: NMXUWQNKPVHQSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2742457
• LogD (pH = 7.4): 0.46628654
• Log P: 1.7391751
• 摩尔折射率: 86.8934 cm^3
• 极化性: 35.335796 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 1.12
• LOG S: -1.32
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4