{3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 780557
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)Cc1ncccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccn1)Cc1ccccc1C
• InChI: InChI=1S/C20H26N2O/c1-17-7-2-3-8-18(17)13-20(16-23)10-6-12-22(15-20)14-19-9-4-5-11-21-19/h2-5,7-9,11,23H,6,10,12-16H2,1H3
• InChIKey: QHNZHHSPBCNOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-(2-methylbenzyl)-1-(2-pyridinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9533454
• LogD (pH = 7.4): 2.671839
• Log P: 3.1828048
• 摩尔折射率: 94.4452 cm^3
• 极化性: 36.88978 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.36
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5