N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 361669
• 分子式: C21H29F2N3O3
• 平均质量: 409.4700664
• 单一同位素质量: 409.21769824
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H29F2N3O3/c22-18-6-4-17(13-19(18)23)14-24-20(27)7-5-16-3-1-9-25(15-16)21(28)8-11-26-10-2-12-29-26/h4,6,13,16H,1-3,5,7-12,14-15H2,(H,24,27)
• InChIKey: KJYTZDMKVANUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.265502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2577538
• LogD (pH = 7.4): 1.2579176
• Log P: 1.2579198
• 摩尔折射率: 105.4816 cm^3
• 极化性: 40.54119 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8