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

• ChemBase编号: 454467
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CN1CCCCC1=O
• InChI: InChI=1S/C21H30N2O2/c1-17-7-2-3-9-19(17)12-11-18-8-6-14-22(15-18)21(25)16-23-13-5-4-10-20(23)24/h2-3,7,9,18H,4-6,8,10-16H2,1H3
• InChIKey: GDRYUKOVBIXMSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.47657
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.95873
• LogD (pH = 7.4): 2.95873
• Log P: 2.95873
• 摩尔折射率: 100.4076 cm^3
• 极化性: 38.756817 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5