1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 562438
• 分子式: C18H19F2N3OS
• 平均质量: 363.4247664
• 单一同位素质量: 363.12168968
• SMILES: N1(C(=O)CSc2ncccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CSc1ccccn1
• InChI: InChI=1S/C18H19F2N3OS/c19-15-7-6-13(10-16(15)20)22-14-4-3-9-23(11-14)18(24)12-25-17-5-1-2-8-21-17/h1-2,5-8,10,14,22H,3-4,9,11-12H2
• InChIKey: LCHFDHDEEDLCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: N-(3,4-difluorophenyl)-1-[(2-pyridinylthio)acetyl]-3-piperidinamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.03
• 极化表面积: 45.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.775906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.79762
• LogD (pH = 7.4): 2.8106072
• Log P: 2.8107743
• 摩尔折射率: 96.7481 cm^3
• 极化性: 35.964832 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5