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

• ChemBase编号: 597459
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(C(N1CCOCC1)(C)C)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H30FN3O2/c1-20(2,24-12-14-26-15-13-24)19(25)23-9-3-8-22(10-11-23)16-17-4-6-18(21)7-5-17/h4-7H,3,8-16H2,1-2H3
• InChIKey: GNTPCWDPKYZILO-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-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[2-methyl-2-(4-morpholinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44368833
• LogD (pH = 7.4): 1.6221844
• Log P: 1.8658464
• 摩尔折射率: 101.7145 cm^3
• 极化性: 39.261814 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4