N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.3]hexane-1-carboxamide

• ChemBase编号: 324581
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: C1(C2(C1)CCC2)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(C1CC21CCC2)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H31FN2O/c1-24(21(26)19-15-22(19)10-4-11-22)16-17-7-12-25(13-8-17)14-9-18-5-2-3-6-20(18)23/h2-3,5-6,17,19H,4,7-16H2,1H3
• InChIKey: KJRSVXAYIRHVSA-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[2.3]hexane-1-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.3]hexane-1-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylspiro[2.3]hexane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4954154
• LogD (pH = 7.4): 2.238117
• Log P: 3.4080122
• 摩尔折射率: 103.3341 cm^3
• 极化性: 39.91482 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: 3.17
• LOG S: -4.26
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6