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

• ChemBase编号: 430314
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)CC1NCCOC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CC1NCCOC1
• InChI: InChI=1S/C18H26FN3O2/c19-16-4-2-15(3-5-16)13-21-7-1-8-22(10-9-21)18(23)12-17-14-24-11-6-20-17/h2-5,17,20H,1,6-14H2
• InChIKey: RMJXLPDQXKYTSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3716002
• LogD (pH = 7.4): -0.07784886
• Log P: 0.7780481
• 摩尔折射率: 91.5822 cm^3
• 极化性: 35.586624 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4