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

• ChemBase编号: 687365
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C23H32N2O3/c1-17-15-20(28-2)11-12-21(17)24-22(26)13-10-18-7-6-14-25(16-18)23(27)19-8-4-3-5-9-19/h8,11-12,15,18H,3-7,9-10,13-14,16H2,1-2H3,(H,24,26)
• InChIKey: ADVOMWXPEIUSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-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): 3.9552374
• LogD (pH = 7.4): 3.9552402
• Log P: 3.9552402
• 摩尔折射率: 113.6001 cm^3
• 极化性: 42.939 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: 3.74
• LOG S: -5.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5