4-chloro-3-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 704817
• 分子式: C21H24ClFN2O
• 平均质量: 374.8794632
• 单一同位素质量: 374.1561193
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1cc(c(cc1)Cl)F
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)F)Cl)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H24ClFN2O/c1-24(21(26)17-9-10-19(22)20(23)14-17)18-8-5-12-25(15-18)13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3
• InChIKey: SKTJGKVAJPUKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 4-chloro-3-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• 别名: 4-chloro-3-fluoro-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6796291
• LogD (pH = 7.4): 3.4382756
• Log P: 4.5153284
• 摩尔折射率: 104.5489 cm^3
• 极化性: 39.7582 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: 4.74
• LOG S: -4.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5