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

• ChemBase编号: 314785
• 分子式: C26H27F2N3O2
• 平均质量: 451.5082864
• 单一同位素质量: 451.20713356
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCc3c(c(F)ccc3)F)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C26H27F2N3O2/c1-33-24-11-3-2-9-22(24)26(32)30-20-7-5-8-21(16-20)31-14-12-19(13-15-31)29-17-18-6-4-10-23(27)25(18)28/h2-11,16,19,29H,12-15,17H2,1H3,(H,30,32)
• InChIKey: ABWQZJYJMMTMME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7075351
• LogD (pH = 7.4): 3.279689
• Log P: 4.6691384
• 摩尔折射率: 127.6851 cm^3
• 极化性: 47.346176 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.54
• LOG S: -7.02
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6