3-[1-(3-methoxypropanoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 836979
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCOC)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O3/c1-15-4-3-5-17(14-15)20-18(22)7-6-16-8-11-21(12-9-16)19(23)10-13-24-2/h3-5,14,16H,6-13H2,1-2H3,(H,20,22)
• InChIKey: AROQFKGSDVEIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methoxypropanoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(3-methoxypropanoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(3-methoxypropanoyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.133959
• Log P: 2.133959
• 摩尔折射率: 96.2886 cm^3
• 极化性: 36.56161 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.133959

Provided by Chembridge

• Log P: 1.99
• LOG S: -3.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1