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

• ChemBase编号: 700090
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(CC1)c1ccncc1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H20N4O/c1-13-21-17-3-2-16(12-18(17)22-13)19(24)23-10-6-15(7-11-23)14-4-8-20-9-5-14/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: QADGCAIPYBIMQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.204133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3367008
• LogD (pH = 7.4): 1.7272018
• Log P: 1.7340779
• 摩尔折射率: 92.9097 cm^3
• 极化性: 36.422386 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: 0.84
• LOG S: -0.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2