2-{1-[(3-fluoropyridin-2-yl)methyl]piperidin-3-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 855400
• 分子式: C19H21FN4
• 平均质量: 324.3952432
• 单一同位素质量: 324.17502491
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2ncccc2F)CCC1
• Canonical SMILES: Fc1cccnc1CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21FN4/c1-13-5-2-8-16-18(13)23-19(22-16)14-6-4-10-24(11-14)12-17-15(20)7-3-9-21-17/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H,22,23)
• InChIKey: VZMUJSWYQREYRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1955755
• LogD (pH = 7.4): 3.0279672
• Log P: 3.2694979
• 摩尔折射率: 92.1726 cm^3
• 极化性: 36.52185 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.82
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3