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

• ChemBase编号: 556241
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: N1(CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)C1CCOCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C20H28F2N2O2/c21-18-5-3-16(12-19(18)22)13-23-20(25)6-4-15-2-1-9-24(14-15)17-7-10-26-11-8-17/h3,5,12,15,17H,1-2,4,6-11,13-14H2,(H,23,25)
• InChIKey: RYPNTRHUTHWYQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0874403
• LogD (pH = 7.4): -0.096959636
• Log P: 2.3622005
• 摩尔折射率: 97.7089 cm^3
• 极化性: 37.432133 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6