1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one

• ChemBase编号: 766923
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCOc2c(C)cccc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCOc1ccccc1C
• InChI: InChI=1S/C21H26N2O3/c1-16-7-8-19(22-15-16)21(25)10-12-23(13-11-21)20(24)9-14-26-18-6-4-3-5-17(18)2/h3-8,15,25H,9-14H2,1-2H3
• InChIKey: AETGIWFZQPTGOB-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]-3-(2-methylphenoxy)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
• 别名: 1-[3-(2-methylphenoxy)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.397594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2137122
• LogD (pH = 7.4): 2.3305688
• Log P: 2.3323023
• 摩尔折射率: 100.7008 cm^3
• 极化性: 39.057228 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.78
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5