3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 705777
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H32N2O2/c1-26-21-9-5-8-20(16-21)23-22(25)11-10-18-12-14-24(15-13-18)17-19-6-3-2-4-7-19/h2-3,5,8-9,16,18-19H,4,6-7,10-15,17H2,1H3,(H,23,25)
• InChIKey: FANADUFISBSCCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43527803
• LogD (pH = 7.4): 0.91248834
• Log P: 3.9254425
• 摩尔折射率: 109.1482 cm^3
• 极化性: 41.50484 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6