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

• ChemBase编号: 476179
• 分子式: C23H34N2O
• 平均质量: 354.52886
• 单一同位素质量: 354.26711372
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)C1=CCCC1
• Canonical SMILES: CCN(C(=O)C1=CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H34N2O/c1-3-25(23(26)22-10-6-7-11-22)18-20-12-15-24(16-13-20)17-14-21-9-5-4-8-19(21)2/h4-5,8-10,20H,3,6-7,11-18H2,1-2H3
• InChIKey: MBLXKGBXIJEYBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9874802
• LogD (pH = 7.4): 2.4263895
• Log P: 4.3071556
• 摩尔折射率: 111.1629 cm^3
• 极化性: 42.55208 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6