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

• ChemBase编号: 694808
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(C(=O)c1occc1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccco1
• InChI: InChI=1S/C26H34N2O3/c1-20-7-2-3-8-22(20)14-17-27-15-12-21(13-16-27)19-28(23-9-4-5-10-23)26(30)25(29)24-11-6-18-31-24/h2-3,6-8,11,18,21,23H,4-5,9-10,12-17,19H2,1H3
• InChIKey: HQMKJRMPVLQJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(furan-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxoacetamide
• IUPAC传统名: N-cyclopentyl-2-(furan-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxoacetamide
• 别名: N-cyclopentyl-2-(2-furyl)-N-({1-[2-(2-methylphenyl)ethyl]-4-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): 1.6149945
• LogD (pH = 7.4): 3.348915
• Log P: 4.5598083
• 摩尔折射率: 123.3533 cm^3
• 极化性: 47.430653 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.03
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8