1-({1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 530459
• 分子式: C18H24ClFN2O
• 平均质量: 338.8473632
• 单一同位素质量: 338.1561193
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C18H24ClFN2O/c1-13-6-7-16(20)15(18(13)19)12-21-8-2-4-14(10-21)11-22-9-3-5-17(22)23/h6-7,14H,2-5,8-12H2,1H3
• InChIKey: ZNRWKMSFWCBVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-(2-chloro-6-fluoro-3-methylbenzyl)piperidin-3-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2145854
• LogD (pH = 7.4): 2.830926
• Log P: 3.1576715
• 摩尔折射率: 91.9999 cm^3
• 极化性: 35.170578 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4