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

• ChemBase编号: 624919
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(sc1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1csc(c1)C
• InChI: InChI=1S/C19H29N3O3S/c1-14-11-16(13-26-14)19(25)22-6-5-17(15(12-22)3-4-18(23)24)21-9-7-20(2)8-10-21/h11,13,15,17H,3-10,12H2,1-2H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: YRBKQMDMZZSNAT-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2760453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1244655
• LogD (pH = 7.4): -1.117338
• Log P: -1.1094373
• 摩尔折射率: 103.8769 cm^3
• 极化性: 39.66676 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.37
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5