1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 582858
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)CCc2ncccc2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C19H22FN3O/c20-16-5-8-18(9-6-16)22-12-3-13-23(15-14-22)19(24)10-7-17-4-1-2-11-21-17/h1-2,4-6,8-9,11H,3,7,10,12-15H2
• InChIKey: YJLSNFGPOCVZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-[3-(2-pyridinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2232175
• LogD (pH = 7.4): 2.292195
• Log P: 2.2931173
• 摩尔折射率: 92.6319 cm^3
• 极化性: 35.029476 Å^3
• 极化表面积: 36.44 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: 2.2
• LOG S: -2.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4