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

• ChemBase编号: 616075
• 分子式: C18H19ClN4
• 平均质量: 326.82326
• 单一同位素质量: 326.12982431
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: Clc1cnccc1CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19ClN4/c19-15-11-20-8-5-14(15)12-23-9-6-13(7-10-23)18-21-16-3-1-2-4-17(16)22-18/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,22)
• InChIKey: STYIZHFCCHHDOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25062805
• LogD (pH = 7.4): 2.388774
• Log P: 2.9800398
• 摩尔折射率: 92.396 cm^3
• 极化性: 36.998512 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: 2.9
• LOG S: -3.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3