2-[(1,3-benzothiazol-2-yl)amino]-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 506288
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(nc2c(s1)cccc2)NCC(=O)N1C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H26N4O2S/c1-21(2)9-13-7-14(12-23)11-22(10-13)17(24)8-19-18-20-15-5-3-4-6-16(15)25-18/h3-6,13-14,23H,7-12H2,1-2H3,(H,19,20)/t13-,14-/m1/s1
• InChIKey: DYMKINLUCWNJOZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-benzothiazol-2-yl)amino]-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylamino)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {(3R*,5R*)-1-(N-1,3-benzothiazol-2-ylglycyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.543311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4991112
• LogD (pH = 7.4): -1.2082139
• Log P: 0.88770723
• 摩尔折射率: 100.9678 cm^3
• 极化性: 39.63124 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.18
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6