6-{[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 324040
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCN(CC1)CC1(O)CNCCOC1
• InChI: InChI=1S/C19H28N4O2/c1-22-17-5-3-2-4-16(17)21-18(22)15-6-9-23(10-7-15)13-19(24)12-20-8-11-25-14-19/h2-5,15,20,24H,6-14H2,1H3
• InChIKey: GYYYDNBEMKFDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2936945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.696967
• LogD (pH = 7.4): -1.6815145
• Log P: 0.8034005
• 摩尔折射率: 97.6832 cm^3
• 极化性: 39.49452 Å^3
• 极化表面积: 62.55 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -1.42
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3