4-cyclopropyl-1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-methylpyrrolidin-2-one

• ChemBase编号: 620429
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C22H29FN2O2/c1-22(18-4-5-18)13-20(26)25(15-22)14-21(27)24-10-8-17(9-11-24)12-16-2-6-19(23)7-3-16/h2-3,6-7,17-18H,4-5,8-15H2,1H3
• InChIKey: ZADIHYKIOLDMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478245
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6317549
• LogD (pH = 7.4): 2.6317549
• Log P: 2.6317549
• 摩尔折射率: 102.6749 cm^3
• 极化性: 39.613728 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.05
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5