3-[(3R,4S)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 697885
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(nc(s1)C)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C20H34N4O2S/c1-4-17-19(27-15(2)21-17)20(26)24-8-7-18(16(14-24)6-5-13-25)23-11-9-22(3)10-12-23/h16,18,25H,4-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: GKMJNEOLSUFGKO-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-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): -2.2849035
• LogD (pH = 7.4): -0.61952084
• Log P: 0.82314914
• 摩尔折射率: 110.6297 cm^3
• 极化性: 42.48411 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: -0.48
• LOG S: -2.98
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6