3-[1-(adamantan-2-yl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 772629
• 分子式: C25H34F2N2O
• 平均质量: 416.5470664
• 单一同位素质量: 416.26392016
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H34F2N2O/c26-22-5-3-17(13-23(22)27)14-28-24(30)6-4-16-2-1-7-29(15-16)25-20-9-18-8-19(11-20)12-21(25)10-18/h3,5,13,16,18-21,25H,1-2,4,6-12,14-15H2,(H,28,30)
• InChIKey: VUXQLMIOSDAUII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5016365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0804504
• LogD (pH = 7.4): 1.3597394
• Log P: 4.576817
• 摩尔折射率: 114.6836 cm^3
• 极化性: 44.4489 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.66
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6