N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 474121
• 分子式: C21H26F2N2O4
• 平均质量: 408.4389464
• 单一同位素质量: 408.18606376
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H26F2N2O4/c1-14-20(29-10-9-28-14)21(27)25-8-2-3-15(13-25)5-7-19(26)24-12-16-4-6-17(22)18(23)11-16/h4,6,11,15H,2-3,5,7-10,12-13H2,1H3,(H,24,26)
• InChIKey: YMKHNAIDRPEKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.035505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4016001
• LogD (pH = 7.4): 1.4016007
• Log P: 1.4016008
• 摩尔折射率: 105.4499 cm^3
• 极化性: 39.503166 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6