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

• ChemBase编号: 585095
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)C1=CCCC1
• Canonical SMILES: CN(C(=O)C1=CCCC1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C21H29FN2O/c1-23(21(25)19-7-2-3-8-19)16-17-10-13-24(14-11-17)15-12-18-6-4-5-9-20(18)22/h4-7,9,17H,2-3,8,10-16H2,1H3
• InChIKey: SVTHZBUUFWNWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclopent-1-ene-1-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-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): 0.66703105
• LogD (pH = 7.4): 2.409733
• Log P: 3.5796282
• 摩尔折射率: 101.5895 cm^3
• 极化性: 38.560375 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6