N-ethyl-3-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 506611
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C(=O)(c1c(cco1)C)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1occc1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N2O2/c1-4-25(23(26)22-19(3)12-16-27-22)17-20-9-13-24(14-10-20)15-11-21-8-6-5-7-18(21)2/h5-8,12,16,20H,4,9-11,13-15,17H2,1-3H3
• InChIKey: SSFQIAACFFUUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-ethyl-3-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide
• 别名: N-ethyl-3-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8960036
• LogD (pH = 7.4): 2.3349106
• Log P: 4.215677
• 摩尔折射率: 111.7884 cm^3
• 极化性: 42.294773 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.17
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6