2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethan-1-one

• ChemBase编号: 397648
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: c1(CC(=O)N2C[C@H](C[C@H](C2)CO)CN(CCOC)C)sc(nc1C)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C18H31N3O3S/c1-13-17(25-14(2)19-13)8-18(23)21-10-15(7-16(11-21)12-22)9-20(3)5-6-24-4/h15-16,22H,5-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: LRKMBDQFCJLXAF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethanone
• 别名: ((3R*,5R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.73
• 极化表面积: 65.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5433245
• LogD (pH = 7.4): -2.0540285
• Log P: -0.25109026
• 摩尔折射率: 100.5212 cm^3
• 极化性: 38.911686 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8