N-cyclopropyl-3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 735192
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C22H30N2O4/c1-28-19-7-3-17(4-8-19)20(25)9-11-22(27)24-14-12-16(13-15-24)2-10-21(26)23-18-5-6-18/h3-4,7-8,16,18H,2,5-6,9-15H2,1H3,(H,23,26)
• InChIKey: YXGKMJGZSJTJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4270729
• LogD (pH = 7.4): 1.4270731
• Log P: 1.4270731
• 摩尔折射率: 106.921 cm^3
• 极化性: 41.49238 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.69
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8