4-[4-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 556361
• 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)CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,27)13-10-18-6-8-19(9-7-18)17-25-15-11-20(12-16-25)22(26)21-5-3-4-14-24-21/h3-9,14,20,22,26-27H,10-13,15-17H2,1-2H3
• InChIKey: XTAVYVUHCPRRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-[4-({4-[hydroxy(2-pyridinyl)methyl]-1-piperidinyl}methyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 13.545727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14933242
• LogD (pH = 7.4): 1.9008242
• Log P: 3.1565635
• 摩尔折射率: 110.0507 cm^3
• 极化性: 43.09113 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.38
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7