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

• ChemBase编号: 752335
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2ncc(cc2F)F)CCC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H18F2N4O/c1-11-4-2-6-15-16(11)24-18(23-15)12-5-3-7-25(10-12)19(26)17-14(21)8-13(20)9-22-17/h2,4,6,8-9,12H,3,5,7,10H2,1H3,(H,23,24)
• InChIKey: LFNWHEIRNKZTKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7314444
• LogD (pH = 7.4): 3.066368
• Log P: 3.073174
• 摩尔折射率: 92.8683 cm^3
• 极化性: 35.767048 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2