1-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 849122
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CN1CCCC1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O3/c20-16-4-1-3-15(11-16)12-19(14-23)6-9-21(10-7-19)18(25)13-22-8-2-5-17(22)24/h1,3-4,11,23H,2,5-10,12-14H2
• InChIKey: RYMIECSMMFPGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-{2-[4-(3-fluorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64019537
• LogD (pH = 7.4): 0.64019537
• Log P: 0.64019537
• 摩尔折射率: 92.7076 cm^3
• 极化性: 35.478195 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.87
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5