3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 467627
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: c1(c(ccs1)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1sccc1C
• InChI: InChI=1S/C19H31N3O2S/c1-15-6-12-25-18(15)14-21-7-5-17(16(13-21)3-4-19(23)24)22-10-8-20(2)9-11-22/h6,12,16-17H,3-5,7-11,13-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: MCQPVPLHDHCFLP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(3-methyl-2-thienyl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.4582267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8835433
• LogD (pH = 7.4): -1.1002625
• Log P: -0.54560506
• 摩尔折射率: 103.3168 cm^3
• 极化性: 40.151913 Å^3
• 极化表面积: 47.02 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: 1.34
• LOG S: -5.08
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6