1-[(4-fluorophenyl)methyl]-4-[2-methyl-2-(morpholin-4-yl)propyl]-1,4-diazepane

• ChemBase编号: 651824
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C(CN2CCN(Cc3ccc(F)cc3)CCC2)(C)C)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H32FN3O/c1-20(2,24-12-14-25-15-13-24)17-23-9-3-8-22(10-11-23)16-18-4-6-19(21)7-5-18/h4-7H,3,8-17H2,1-2H3
• InChIKey: RMIOSWKIPCWSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[2-methyl-2-(morpholin-4-yl)propyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[2-methyl-2-(morpholin-4-yl)propyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-[2-methyl-2-(4-morpholinyl)propyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5167183
• LogD (pH = 7.4): 0.06823531
• Log P: 2.4617195
• 摩尔折射率: 101.8832 cm^3
• 极化性: 39.570744 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.6
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5