3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 566771
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)C1=CCCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20-9-5-8-19(16-20)23-21(25)11-10-17-12-14-24(15-13-17)22(26)18-6-3-2-4-7-18/h5-6,8-9,16-17H,2-4,7,10-15H2,1H3,(H,23,25)
• InChIKey: IHBPUNYYQBLDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.363863
• LogD (pH = 7.4): 3.363865
• Log P: 3.3638651
• 摩尔折射率: 108.6359 cm^3
• 极化性: 41.174725 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: 3.89
• LOG S: -5.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5