2-(cyclohex-1-en-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 688536
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O/c24-21(16-19-10-5-2-6-11-19)22-20-12-7-14-23(17-20)15-13-18-8-3-1-4-9-18/h1,3-4,8-10,20H,2,5-7,11-17H2,(H,22,24)
• InChIKey: FFWHCDRJURXMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.026821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71226174
• LogD (pH = 7.4): 2.4635842
• Log P: 3.5872552
• 摩尔折射率: 100.5878 cm^3
• 极化性: 38.94023 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: 4.44
• LOG S: -4.34
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6