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

• ChemBase编号: 495781
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)CCc2ccncc2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22FN3O/c20-17-3-5-18(6-4-17)22-12-1-13-23(15-14-22)19(24)7-2-16-8-10-21-11-9-16/h3-6,8-11H,1-2,7,12-15H2
• InChIKey: OOALFSNRRICRKA-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-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-[3-(4-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): 2.2788954
• LogD (pH = 7.4): 2.4171534
• Log P: 2.4192014
• 摩尔折射率: 93.0557 cm^3
• 极化性: 35.02885 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