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

• ChemBase编号: 718225
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)c1c[nH]cc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H23F2N3O2/c21-17-5-3-15(10-18(17)22)11-24-19(26)6-4-14-2-1-9-25(13-14)20(27)16-7-8-23-12-16/h3,5,7-8,10,12,14,23H,1-2,4,6,9,11,13H2,(H,24,26)
• InChIKey: GUPPNXNENJVLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.068257
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5619671
• LogD (pH = 7.4): 2.5619671
• Log P: 2.5619674
• 摩尔折射率: 98.9339 cm^3
• 极化性: 36.91545 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6