3-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 762994
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: N1(c2ncccc2Cl)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)c1ncccc1Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-15-13-17(27-2)8-9-19(15)24-20(26)10-7-16-5-4-12-25(14-16)21-18(22)6-3-11-23-21/h3,6,8-9,11,13,16H,4-5,7,10,12,14H2,1-2H3,(H,24,26)
• InChIKey: HYDZYMGHCXIWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(3-chloro-2-pyridinyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.571362
• LogD (pH = 7.4): 4.635519
• Log P: 4.636406
• 摩尔折射率: 110.7107 cm^3
• 极化性: 41.53503 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5