N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.4]heptane-1-carboxamide

• ChemBase编号: 548606
• 分子式: C23H33FN2O
• 平均质量: 372.5193232
• 单一同位素质量: 372.25769191
• SMILES: C1(C2(C1)CCCC2)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(C1CC21CCCC2)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H33FN2O/c1-25(22(27)20-16-23(20)11-4-5-12-23)17-18-8-13-26(14-9-18)15-10-19-6-2-3-7-21(19)24/h2-3,6-7,18,20H,4-5,8-17H2,1H3
• InChIKey: HJCRZKYQIFDCIH-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[2.4]heptane-1-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.4]heptane-1-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylspiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.939983
• LogD (pH = 7.4): 2.6826856
• Log P: 3.8525808
• 摩尔折射率: 107.9351 cm^3
• 极化性: 41.7563 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: 3.73
• LOG S: -4.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6