2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 463837
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)c2ncc(cc2F)F)CC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H18F2N4O/c1-24-16-5-3-2-4-15(16)23-18(24)12-6-8-25(9-7-12)19(26)17-14(21)10-13(20)11-22-17/h2-5,10-12H,6-9H2,1H3
• InChIKey: CEUBCPWZBLLKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-piperidinyl}-1-methyl-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.23

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4674695
• LogD (pH = 7.4): 2.6250498
• Log P: 2.6275213
• 摩尔折射率: 92.8778 cm^3
• 极化性: 35.764225 Å^3
• 极化表面积: 51.02 Å^2