3-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-N-[4-(propan-2-yl)phenyl]propanamide

• ChemBase编号: 411881
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(CCN(CCC(=O)Nc2ccc(cc2)C(C)C)CC1)(c1ncccc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CCN1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-17(2)18-6-8-19(9-7-18)24-21(26)10-14-25-15-11-22(27,12-16-25)20-5-3-4-13-23-20/h3-9,13,17,27H,10-12,14-16H2,1-2H3,(H,24,26)
• InChIKey: MOIUYUQMBIHGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-N-[4-(propan-2-yl)phenyl]propanamide
• IUPAC传统名: 3-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-N-(4-isopropylphenyl)propanamide
• 别名: 3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-N-(4-isopropylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.332029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08782675
• LogD (pH = 7.4): 1.6781411
• Log P: 2.718956
• 摩尔折射率: 108.9378 cm^3
• 极化性: 41.81546 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6