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

• ChemBase编号: 758416
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H32N2O/c1-18-6-5-9-21(16-18)23-22(25)11-10-19-12-14-24(15-13-19)17-20-7-3-2-4-8-20/h2-3,5-6,9,16,19-20H,4,7-8,10-15,17H2,1H3,(H,23,25)
• InChIKey: QRHWFSGFRBHOBQ-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-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1063706
• LogD (pH = 7.4): 1.5835788
• Log P: 4.596535
• 摩尔折射率: 107.7262 cm^3
• 极化性: 40.77396 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6