N-cycloheptyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanamide

• ChemBase编号: 474736
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(c2ncc(cc2)C)(CCN(CCC(=O)NC2CCCCCC2)CC1)O
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-8-9-19(22-16-17)21(26)11-14-24(15-12-21)13-10-20(25)23-18-6-4-2-3-5-7-18/h8-9,16,18,26H,2-7,10-15H2,1H3,(H,23,25)
• InChIKey: YVRHRGBTERGIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-cycloheptyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanamide
• 别名: N-cycloheptyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.396575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6291655
• LogD (pH = 7.4): 1.1381322
• Log P: 2.2136388
• 摩尔折射率: 103.845 cm^3
• 极化性: 40.709354 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5