2-(furan-2-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxoacetamide

• ChemBase编号: 555029
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1occc1
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-17-7-3-4-9-19(17)11-13-24-12-5-8-18(16-24)15-23(2)22(26)21(25)20-10-6-14-27-20/h3-4,6-7,9-10,14,18H,5,8,11-13,15-16H2,1-2H3
• InChIKey: QMVTVBUBLIJHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxoacetamide
• 别名: 2-(2-furyl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-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): 0.22671111
• LogD (pH = 7.4): 1.9343098
• Log P: 3.2466629
• 摩尔折射率: 106.8413 cm^3
• 极化性: 40.79217 Å^3
• 极化表面积: 53.76 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.85
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7