1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 455737
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1(C(CN(C(=O)Cc2cnccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H28FN3O/c1-17(2)21-16-26(22(27)13-19-5-3-10-24-14-19)12-4-11-25(21)15-18-6-8-20(23)9-7-18/h3,5-10,14,17,21H,4,11-13,15-16H2,1-2H3
• InChIKey: ZVYCTQCROGTOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-(pyridin-3-ylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3738432
• LogD (pH = 7.4): 2.2190087
• Log P: 3.1120558
• 摩尔折射率: 105.9832 cm^3
• 极化性: 40.93014 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: 3.13
• LOG S: -3.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5