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

• ChemBase编号: 440222
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c([nH]c2c1cccc2)CC1CN(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H32N4O/c1-21(2,25-10-12-26-13-11-25)16-24-9-5-6-17(15-24)14-20-22-18-7-3-4-8-19(18)23-20/h3-4,7-8,17H,5-6,9-16H2,1-2H3,(H,22,23)
• InChIKey: ICYZTSHQSUUVSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.519255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3765846
• LogD (pH = 7.4): -0.04995222
• Log P: 2.6330454
• 摩尔折射率: 105.7842 cm^3
• 极化性: 42.672142 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.21
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5