2-(1-ethylpiperidin-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 477276
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O/c1-2-22-12-8-17(9-13-22)16-20(25)24-11-3-10-23(14-15-24)19-6-4-18(21)5-7-19/h4-7,17H,2-3,8-16H2,1H3
• InChIKey: OSLKYZLCJOIKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8581477
• LogD (pH = 7.4): 0.73554116
• Log P: 2.3900006
• 摩尔折射率: 100.9397 cm^3
• 极化性: 38.17927 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4