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

• ChemBase编号: 729147
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H24FN3O/c1-16-15-22-9-8-19(16)23-10-3-11-24(13-12-23)20(25)7-6-17-4-2-5-18(21)14-17/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3
• InChIKey: QXEWVYOCNDYFFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9481568
• LogD (pH = 7.4): 2.0083554
• Log P: 2.9326227
• 摩尔折射率: 98.0969 cm^3
• 极化性: 36.788216 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: 3.13
• LOG S: -4.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4