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

• ChemBase编号: 865627
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H32N4O/c1-16-6-4-8-18-19(16)23-20(22-18)17-7-5-9-24(14-17)15-21(2,3)25-10-12-26-13-11-25/h4,6,8,17H,5,7,9-15H2,1-3H3,(H,22,23)
• InChIKey: VTLSAXZZHMUQFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.760422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79291856
• LogD (pH = 7.4): 0.7541801
• Log P: 3.035819
• 摩尔折射率: 106.1733 cm^3
• 极化性: 42.591614 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.42
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4