1-cyclopropanecarbonyl-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 702893
• 分子式: C18H25NO
• 平均质量: 271.3972
• 单一同位素质量: 271.19361443
• SMILES: N1(C(=O)C2CC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)C1CC1
• InChI: InChI=1S/C18H25NO/c1-14-5-2-3-7-16(14)9-8-15-6-4-12-19(13-15)18(20)17-10-11-17/h2-3,5,7,15,17H,4,6,8-13H2,1H3
• InChIKey: IAPWRYXPPDYBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9485612
• LogD (pH = 7.4): 3.9485617
• Log P: 3.9485617
• 摩尔折射率: 82.6103 cm^3
• 极化性: 32.03894 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.12
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4