3-[(3R,4S)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 455124
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(ncs1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1scnc1C
• InChI: InChI=1S/C18H28N4O3S/c1-13-17(26-12-19-13)18(25)22-6-5-15(14(11-22)3-4-16(23)24)21-9-7-20(2)8-10-21/h12,14-15H,3-11H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
• InChIKey: TXLQDFZFEMSNJX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9362824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6211834
• LogD (pH = 7.4): -2.6265693
• Log P: -2.6148431
• 摩尔折射率: 101.2988 cm^3
• 极化性: 38.82488 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.43
• LOG S: -2.06
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5