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

• ChemBase编号: 549640
• 分子式: C18H24ClFN2O
• 平均质量: 338.8473632
• 单一同位素质量: 338.1561193
• SMILES: N1(C(=O)CCC1)CCC1CCN(Cc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H24ClFN2O/c19-16-12-15(3-4-17(16)20)13-21-9-5-14(6-10-21)7-11-22-8-1-2-18(22)23/h3-4,12,14H,1-2,5-11,13H2
• InChIKey: YFBKMILZUKERIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.764445
• LogD (pH = 7.4): 2.476581
• Log P: 2.9693084
• 摩尔折射率: 91.7355 cm^3
• 极化性: 35.265186 Å^3
• 极化表面积: 23.55 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: 2.85
• LOG S: -4.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5