2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 688909
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(CC(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)sc(nc1C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H34N4O2S/c1-15-19(27-16(2)21-15)13-20(26)24-7-6-18(17(14-24)5-4-12-25)23-10-8-22(3)9-11-23/h17-18,25H,4-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: WEGVUZWXONGTAE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0500376
• LogD (pH = 7.4): -1.4113324
• Log P: 0.1027787
• 摩尔折射率: 110.0542 cm^3
• 极化性: 42.678307 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.39
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6