N-ethyl-2-(furan-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxoacetamide

• ChemBase编号: 512144
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC)c1occc1
• Canonical SMILES: CCN(C(=O)C(=O)c1ccco1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H30N2O3/c1-3-25(23(27)22(26)21-9-6-16-28-21)17-19-10-13-24(14-11-19)15-12-20-8-5-4-7-18(20)2/h4-9,16,19H,3,10-15,17H2,1-2H3
• InChIKey: MTTUBRVZLCDCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(furan-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxoacetamide
• IUPAC传统名: N-ethyl-2-(furan-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxoacetamide
• 别名: N-ethyl-2-(2-furyl)-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61710054
• LogD (pH = 7.4): 2.351021
• Log P: 3.5619142
• 摩尔折射率: 111.6887 cm^3
• 极化性: 42.63377 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.15
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7