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

• ChemBase编号: 625756
• 分子式: C20H22ClFN2O
• 平均质量: 360.8528832
• 单一同位素质量: 360.14046923
• SMILES: C(=O)(c1cc(c(cc1)F)Cl)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H22ClFN2O/c21-18-13-16(8-9-19(18)22)20(25)23-17-7-4-11-24(14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,23,25)
• InChIKey: IPENMGKZVIHIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496094
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6066564
• LogD (pH = 7.4): 3.379974
• Log P: 4.291652
• 摩尔折射率: 99.6522 cm^3
• 极化性: 37.91765 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.94
• LOG S: -4.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5