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

• ChemBase编号: 317502
• 分子式: C24H28F2N2O3
• 平均质量: 430.4875264
• 单一同位素质量: 430.20679921
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H28F2N2O3/c1-31-20-8-4-17(5-9-20)14-24(30)28-12-2-3-18(16-28)7-11-23(29)27-15-19-6-10-21(25)22(26)13-19/h4-6,8-10,13,18H,2-3,7,11-12,14-16H2,1H3,(H,27,29)
• InChIKey: GQGSCKSWTYWROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.304577
• LogD (pH = 7.4): 3.3045774
• Log P: 3.3045774
• 摩尔折射率: 114.6897 cm^3
• 极化性: 43.73812 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7