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

• ChemBase编号: 603971
• 分子式: C25H30F2N2O3
• 平均质量: 444.5141064
• 单一同位素质量: 444.22244927
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H30F2N2O3/c1-32-23-7-3-2-6-20(23)10-13-25(31)29-14-4-5-18(17-29)9-12-24(30)28-16-19-8-11-21(26)22(27)15-19/h2-3,6-8,11,15,18H,4-5,9-10,12-14,16-17H2,1H3,(H,28,30)
• InChIKey: HIIHMTVDAXAMOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7491457
• LogD (pH = 7.4): 3.749146
• Log P: 3.749146
• 摩尔折射率: 119.2907 cm^3
• 极化性: 45.572502 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8