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

• ChemBase编号: 565160
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1CCOCC1)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H30N2O2/c1-17-5-2-3-7-19(17)9-8-18-6-4-10-21(15-18)16-20(23)22-11-13-24-14-12-22/h2-3,5,7,18H,4,6,8-16H2,1H3
• InChIKey: FROMSWLUQQUCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14076507
• LogD (pH = 7.4): 1.9134248
• Log P: 2.8417635
• 摩尔折射率: 97.7146 cm^3
• 极化性: 37.928513 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5