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

• ChemBase编号: 500378
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C(=O)(c1cocc1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccoc1
• InChI: InChI=1S/C25H34N2O2/c1-20-6-2-3-7-22(20)12-16-26-14-10-21(11-15-26)18-27(24-8-4-5-9-24)25(28)23-13-17-29-19-23/h2-3,6-7,13,17,19,21,24H,4-5,8-12,14-16,18H2,1H3
• InChIKey: SALKKEPRKNDREM-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-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-3-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.460475
• LogD (pH = 7.4): 2.899382
• Log P: 4.780148
• 摩尔折射率: 118.5343 cm^3
• 极化性: 45.32516 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: -4.3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7