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

• ChemBase编号: 638078
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: N1(C(=O)CSc2ncccc2)CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CSc1ccccn1
• InChI: InChI=1S/C19H22FN3OS/c20-17-7-2-1-6-16(17)14-22-10-5-11-23(13-12-22)19(24)15-25-18-8-3-4-9-21-18/h1-4,6-9H,5,10-15H2
• InChIKey: KDQXDXIWBGMJAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.778374
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1982847
• LogD (pH = 7.4): 2.4534113
• Log P: 2.5595613
• 摩尔折射率: 100.5658 cm^3
• 极化性: 38.473717 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5