3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 582512
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CC=CC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)C1CC=CC1
• InChI: InChI=1S/C22H30N2O3/c1-16-14-19(27-2)10-11-20(16)23-21(25)12-9-17-6-5-13-24(15-17)22(26)18-7-3-4-8-18/h3-4,10-11,14,17-18H,5-9,12-13,15H2,1-2H3,(H,23,25)
• InChIKey: VVEBRMOYMJRMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(cyclopent-3-en-1-ylcarbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.298361
• LogD (pH = 7.4): 3.2983623
• Log P: 3.2983623
• 摩尔折射率: 109.2398 cm^3
• 极化性: 41.097645 Å^3
• 极化表面积: 58.64 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: 3.41
• LOG S: -4.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6