N-cyclopropyl-3-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 350584
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCc2ccc(cc2)C)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O2/c1-16-2-4-17(5-3-16)7-11-21(25)23-14-12-18(13-15-23)6-10-20(24)22-19-8-9-19/h2-5,18-19H,6-15H2,1H3,(H,22,24)
• InChIKey: SJBLGJXSECCGBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.72865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7979722
• LogD (pH = 7.4): 2.7979724
• Log P: 2.7979724
• 摩尔折射率: 100.1115 cm^3
• 极化性: 38.832874 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7