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

• ChemBase编号: 745313
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(nc(sc1)CCC)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1csc(n1)CCC
• InChI: InChI=1S/C20H34N4O2S/c1-3-5-19-21-17(15-27-19)20(26)24-8-7-18(16(14-24)6-4-13-25)23-11-9-22(2)10-12-23/h15-16,18,25H,3-14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: UCFHEKVDLGHBCJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]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): -1.7091793
• LogD (pH = 7.4): -0.038532406
• Log P: 1.3897586
• 摩尔折射率: 110.4831 cm^3
• 极化性: 42.56225 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.04
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7