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

• ChemBase编号: 850606
• 分子式: C24H38N2O2
• 平均质量: 386.57072
• 单一同位素质量: 386.29332847
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C(OC)C
• Canonical SMILES: COC(C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H38N2O2/c1-19-8-4-5-9-22(19)14-17-25-15-12-21(13-16-25)18-26(23-10-6-7-11-23)24(27)20(2)28-3/h4-5,8-9,20-21,23H,6-7,10-18H2,1-3H3
• InChIKey: DYECIGLONGASLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• 别名: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86069775
• LogD (pH = 7.4): 2.299605
• Log P: 4.180371
• 摩尔折射率: 116.2977 cm^3
• 极化性: 45.303368 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8