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

• ChemBase编号: 733249
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1occc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C22H28N2O4/c1-23(22(26)21(25)20-8-5-15-28-20)16-17-9-12-24(13-10-17)14-11-18-6-3-4-7-19(18)27-2/h3-8,15,17H,9-14,16H2,1-2H3
• InChIKey: OERSCNQCKFCZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.050068516
• LogD (pH = 7.4): 1.7230479
• Log P: 2.5340135
• 摩尔折射率: 108.3621 cm^3
• 极化性: 41.55225 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.36
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7