N-cyclopentyl-4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 502816
• 分子式: C24H29F2N3O
• 平均质量: 413.5033664
• 单一同位素质量: 413.227869
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3c(c(F)ccc3)F)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1F)F)NC1CCCC1
• InChI: InChI=1S/C24H29F2N3O/c25-22-7-3-4-18(23(22)26)16-27-19-12-14-29(15-13-19)21-10-8-17(9-11-21)24(30)28-20-5-1-2-6-20/h3-4,7-11,19-20,27H,1-2,5-6,12-16H2,(H,28,30)
• InChIKey: ITLPSQYCBIEBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2048542
• LogD (pH = 7.4): 2.7745314
• Log P: 4.1639433
• 摩尔折射率: 116.0767 cm^3
• 极化性: 43.531788 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 4.29
• LOG S: -7.2
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6