1-(5-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 626742
• 分子式: C18H18F2N2O2S
• 平均质量: 364.4095264
• 单一同位素质量: 364.10570527
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N2O2S/c1-11(23)16-6-7-17(25-16)18(24)22-8-2-3-13(10-22)21-12-4-5-14(19)15(20)9-12/h4-7,9,13,21H,2-3,8,10H2,1H3
• InChIKey: KLFRMNXRTCOBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.686527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8870254
• LogD (pH = 7.4): 2.8995123
• Log P: 2.899674
• 摩尔折射率: 93.9334 cm^3
• 极化性: 34.25987 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4