4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 405329
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C(CN(C2CCN(CC2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-16(2)20-15-24(19-8-11-23(3)12-9-19)13-10-21(26)25(20)14-17-4-6-18(22)7-5-17/h4-7,16,19-20H,8-15H2,1-3H3
• InChIKey: LUPXPTSBZAODKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(1-methylpiperidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(1-methylpiperidin-4-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4115787
• LogD (pH = 7.4): 0.18764043
• Log P: 2.5721016
• 摩尔折射率: 104.1132 cm^3
• 极化性: 40.40134 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.68
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4