3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 690985
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(cc3)CCC)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O3/c1-3-4-18-6-7-19(27-18)16-23-10-9-20(17(15-23)5-8-21(25)26)24-13-11-22(2)12-14-24/h6-7,17,20H,3-5,8-16H2,1-2H3,(H,25,26)/t17-,20+/m1/s1
• InChIKey: WCFGVGQCSTZEII-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(5-propyl-2-furyl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.3027687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8739474
• LogD (pH = 7.4): -1.1458111
• Log P: -0.85379875
• 摩尔折射率: 108.0513 cm^3
• 极化性: 42.05288 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.64
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 8