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

• ChemBase编号: 516838
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cn1c(CN2CCC(CC2)c2ccncc2)nc2c1cccc2
• InChI: InChI=1S/C19H22N4/c1-22-18-5-3-2-4-17(18)21-19(22)14-23-12-8-16(9-13-23)15-6-10-20-11-7-15/h2-7,10-11,16H,8-9,12-14H2,1H3
• InChIKey: MGUOIASNOXLLAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26394957
• LogD (pH = 7.4): 2.075732
• Log P: 2.55126
• 摩尔折射率: 92.3636 cm^3
• 极化性: 36.92926 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.83
• LOG S: -1.54
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3