N-[(3,4-difluorophenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 574908
• 分子式: C22H23F5N2O
• 平均质量: 426.422836
• 单一同位素质量: 426.17305447
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C22H23F5N2O/c23-17-6-7-19(25)22(27)16(17)13-29-9-1-2-14(12-29)4-8-21(30)28-11-15-3-5-18(24)20(26)10-15/h3,5-7,10,14H,1-2,4,8-9,11-13H2,(H,28,30)
• InChIKey: XDWLPSUJAYNYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.789225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2166371
• LogD (pH = 7.4): 4.4523244
• Log P: 4.553593
• 摩尔折射率: 104.4952 cm^3
• 极化性: 38.86814 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7