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

• ChemBase编号: 771361
• 分子式: C21H28F2N2O3
• 平均质量: 394.4554264
• 单一同位素质量: 394.20679921
• SMILES: N1(C(=O)C2CCOCC2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C21H28F2N2O3/c22-18-5-3-16(12-19(18)23)13-24-20(26)6-4-15-2-1-9-25(14-15)21(27)17-7-10-28-11-8-17/h3,5,12,15,17H,1-2,4,6-11,13-14H2,(H,24,26)
• InChIKey: OFNOIGMSTLOBKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0489132
• LogD (pH = 7.4): 2.0489144
• Log P: 2.0489147
• 摩尔折射率: 102.2553 cm^3
• 极化性: 39.01199 Å^3
• 极化表面积: 58.64 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: 0.6
• LOG S: -4.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6