N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.5]octane-1-carboxamide

• ChemBase编号: 557627
• 分子式: C24H35FN2O
• 平均质量: 386.5459032
• 单一同位素质量: 386.27334197
• SMILES: C1(C2(C1)CCCCC2)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(C1CC21CCCCC2)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H35FN2O/c1-26(23(28)21-17-24(21)12-5-2-6-13-24)18-19-9-14-27(15-10-19)16-11-20-7-3-4-8-22(20)25/h3-4,7-8,19,21H,2,5-6,9-18H2,1H3
• InChIKey: FIYNFTWCWYQADN-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-methylspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.5]octane-1-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3845516
• LogD (pH = 7.4): 3.1272542
• Log P: 4.2971497
• 摩尔折射率: 112.5361 cm^3
• 极化性: 43.598206 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: 4.29
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6