1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 480878
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: N1(C(=O)CSc2ncccc2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C18H20FN3OS/c19-15-5-7-16(8-6-15)21-10-3-11-22(13-12-21)18(23)14-24-17-4-1-2-9-20-17/h1-2,4-9H,3,10-14H2
• InChIKey: MBOQRRBZVROHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 1-(4-fluorophenyl)-4-[(2-pyridinylthio)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 18.77823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.699623
• LogD (pH = 7.4): 2.7258654
• Log P: 2.7262084
• 摩尔折射率: 96.4517 cm^3
• 极化性: 36.25725 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.66
• LOG S: -3.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4