2-methyl-4-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 489955
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCC(C1)OCc1ccccn1)(O)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,26)13-12-19-8-10-20(11-9-19)16-25-15-5-7-22(17-25)27-18-21-6-3-4-14-24-21/h3-4,6,8-11,14,22,26H,5,7,12-13,15-18H2,1-2H3
• InChIKey: QGOMCDXXUCAVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6516147
• LogD (pH = 7.4): 2.394712
• Log P: 3.584536
• 摩尔折射率: 110.0178 cm^3
• 极化性: 43.165806 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.0
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8