N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-difluorophenyl)propanamide

• ChemBase编号: 654474
• 分子式: C21H23ClF2N2O
• 平均质量: 392.8699264
• 单一同位素质量: 392.14669749
• SMILES: N1(CC(NC(=O)CCc2cc(c(cc2)F)F)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23ClF2N2O/c22-17-7-3-16(4-8-17)13-26-11-1-2-18(14-26)25-21(27)10-6-15-5-9-19(23)20(24)12-15/h3-5,7-9,12,18H,1-2,6,10-11,13-14H2,(H,25,27)
• InChIKey: FQKJKMWESNDLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-difluorophenyl)propanamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-difluorophenyl)propanamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(3,4-difluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.802962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8368487
• LogD (pH = 7.4): 4.3450165
• Log P: 4.570427
• 摩尔折射率: 103.766 cm^3
• 极化性: 39.70453 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6