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

• ChemBase编号: 751679
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1occc1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccco1
• InChI: InChI=1S/C25H34N2O2/c1-20-7-2-3-8-22(20)14-17-26-15-12-21(13-16-26)19-27(23-9-4-5-10-23)25(28)24-11-6-18-29-24/h2-3,6-8,11,18,21,23H,4-5,9-10,12-17,19H2,1H3
• InChIKey: RYLFQSPBRFKKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide
• 别名: N-cyclopentyl-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): 1.3804761
• LogD (pH = 7.4): 2.8193834
• Log P: 4.7001495
• 摩尔折射率: 118.4118 cm^3
• 极化性: 45.32867 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: 4.48
• LOG S: -4.65
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7