N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 505663
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C(=O)(CC1NC(=O)CC1)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(C(=O)CC1CCC(=O)N1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O2/c1-24(21(27)14-19-6-7-20(26)23-19)15-17-9-12-25(13-10-17)11-8-16-2-4-18(22)5-3-16/h2-5,17,19H,6-15H2,1H3,(H,23,26)
• InChIKey: PNIZDIJLRWOVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(5-oxo-2-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.508251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6936775
• LogD (pH = 7.4): -0.07557324
• Log P: 1.4788065
• 摩尔折射率: 104.1808 cm^3
• 极化性: 40.02694 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7