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

• ChemBase编号: 718214
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: C(=O)(NC1CN(CCCc2ccccc2)CCC1)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H32N2O/c25-22(17-20-11-5-2-6-12-20)23-21-14-8-16-24(18-21)15-7-13-19-9-3-1-4-10-19/h1,3-4,9-11,21H,2,5-8,12-18H2,(H,23,25)
• InChIKey: CIBLOQWCTKWSDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0095859
• LogD (pH = 7.4): 2.7162375
• Log P: 4.031824
• 摩尔折射率: 105.1888 cm^3
• 极化性: 40.786808 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.82
• LOG S: -4.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7