2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 758610
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4/c1-14-6-4-8-16(20-14)13-23-11-5-7-15(12-23)19-21-17-9-2-3-10-18(17)22-19/h2-4,6,8-10,15H,5,7,11-13H2,1H3,(H,21,22)
• InChIKey: BTLRUIKRIVMSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.281897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.037005752
• LogD (pH = 7.4): 1.9355068
• Log P: 2.7447448
• 摩尔折射率: 91.5065 cm^3
• 极化性: 36.93154 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: 2.61
• LOG S: -1.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3