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

• ChemBase编号: 615034
• 分子式: C22H26F2N2O2S
• 平均质量: 420.5158464
• 单一同位素质量: 420.16830552
• SMILES: c1(scc(c1)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)C(=O)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H26F2N2O2S/c1-15(27)21-10-18(14-29-21)13-26-8-2-3-16(12-26)5-7-22(28)25-11-17-4-6-19(23)20(24)9-17/h4,6,9-10,14,16H,2-3,5,7-8,11-13H2,1H3,(H,25,28)
• InChIKey: WSWLBAABTBIXCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.027517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6355774
• LogD (pH = 7.4): 3.2596354
• Log P: 3.5960164
• 摩尔折射率: 111.1387 cm^3
• 极化性: 42.115543 Å^3
• 极化表面积: 49.41 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: 3.38
• LOG S: -4.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8