1-(3,5-difluoropyridine-2-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 503730
• 分子式: C17H18F2N4O
• 平均质量: 332.3478264
• 单一同位素质量: 332.14486766
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H18F2N4O/c1-12-10-20-4-3-15(12)22-5-2-6-23(8-7-22)17(24)16-14(19)9-13(18)11-21-16/h3-4,9-11H,2,5-8H2,1H3
• InChIKey: XMJIVSYTCFHXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluoropyridine-2-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3,5-difluoropyridine-2-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8343028
• LogD (pH = 7.4): 0.8945014
• Log P: 1.8187685
• 摩尔折射率: 87.132 cm^3
• 极化性: 31.772766 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2