1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-4-oxobutyl)piperidin-2-one

• ChemBase编号: 763715
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCCN1CCCCC1=O
• InChI: InChI=1S/C23H34N2O2/c1-19-8-2-3-10-21(19)14-13-20-9-6-17-25(18-20)23(27)12-7-16-24-15-5-4-11-22(24)26/h2-3,8,10,20H,4-7,9,11-18H2,1H3
• InChIKey: WYVGLDWLKQLJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-4-oxobutyl)piperidin-2-one
• IUPAC传统名: 1-(4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-4-oxobutyl)piperidin-2-one
• 别名: 1-(4-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-4-oxobutyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4844034
• LogD (pH = 7.4): 3.4844038
• Log P: 3.4844038
• 摩尔折射率: 109.862 cm^3
• 极化性: 42.442398 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.86
• LOG S: -4.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7