{3-[(2-methylphenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 348406
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(n1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-16-7-3-4-9-18(16)13-21(15-24)11-6-12-23(14-21)20(25)19-10-5-8-17(2)22-19/h3-5,7-10,24H,6,11-15H2,1-2H3
• InChIKey: WAXFGXQOEYBHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9750612
• LogD (pH = 7.4): 2.975148
• Log P: 2.975149
• 摩尔折射率: 99.516 cm^3
• 极化性: 38.173664 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.99
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4