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

• ChemBase编号: 404441
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(=O)c2ccncc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H23F2N3O2/c22-18-5-3-16(12-19(18)23)13-25-20(27)6-4-15-2-1-11-26(14-15)21(28)17-7-9-24-10-8-17/h3,5,7-10,12,15H,1-2,4,6,11,13-14H2,(H,25,27)
• InChIKey: XAWCRJYJKAHKIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2615416
• LogD (pH = 7.4): 2.2643745
• Log P: 2.2644107
• 摩尔折射率: 102.0182 cm^3
• 极化性: 38.29529 Å^3
• 极化表面积: 62.3 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: 1.69
• LOG S: -4.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6