1-(3-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one

• ChemBase编号: 505608
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCN1CCCCC1=O
• InChI: InChI=1S/C22H32N2O2/c1-18-7-2-3-9-20(18)12-11-19-8-6-15-24(17-19)22(26)13-16-23-14-5-4-10-21(23)25/h2-3,7,9,19H,4-6,8,10-17H2,1H3
• InChIKey: WZBALHMTKWPPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one
• IUPAC传统名: 1-(3-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)piperidin-2-one
• 别名: 1-(3-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1957424
• LogD (pH = 7.4): 3.1957426
• Log P: 3.1957426
• 摩尔折射率: 105.107 cm^3
• 极化性: 40.59943 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.85
• LOG S: -3.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6