3-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one

• ChemBase编号: 333041
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(nc2c(s1)cccc2)N1CCN(CC2(C(=O)N(CCC2)C)O)CCC1
• Canonical SMILES: CN1CCCC(C1=O)(O)CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H26N4O2S/c1-21-9-4-8-19(25,17(21)24)14-22-10-5-11-23(13-12-22)18-20-15-6-2-3-7-16(15)26-18/h2-3,6-7,25H,4-5,8-14H2,1H3
• InChIKey: AHWGTASPYGEFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.445713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1864103
• LogD (pH = 7.4): 0.4688628
• Log P: 1.9348475
• 摩尔折射率: 103.1896 cm^3
• 极化性: 40.74523 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.24
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3