1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-5-phenylpentan-1-one

• ChemBase编号: 725711
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCCCc2ccccc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-18-11-12-20(23-17-18)22(26)13-15-24(16-14-22)21(25)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-12,17,26H,5-6,9-10,13-16H2,1H3
• InChIKey: VFTDKLMLMCLGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
• 别名: 4-(5-methylpyridin-2-yl)-1-(5-phenylpentanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1144202
• LogD (pH = 7.4): 3.231277
• Log P: 3.2330103
• 摩尔折射率: 103.523 cm^3
• 极化性: 40.22714 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6