3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 441837
• 分子式: C23H26F2N2O3S
• 平均质量: 448.5259464
• 单一同位素质量: 448.16322014
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H26F2N2O3S/c1-15(28)21-10-18(14-31-21)11-23(30)27-8-2-3-16(13-27)5-7-22(29)26-12-17-4-6-19(24)20(25)9-17/h4,6,9-10,14,16H,2-3,5,7-8,11-13H2,1H3,(H,26,29)
• InChIKey: BDIQLBMURJPBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)acetyl]-3-piperidinyl}-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.987238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9327774
• LogD (pH = 7.4): 2.9327774
• Log P: 2.9327774
• 摩尔折射率: 115.5192 cm^3
• 极化性: 43.698612 Å^3
• 极化表面积: 66.48 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: 3.93
• LOG S: -5.7
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8