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

• ChemBase编号: 512675
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-13-15-24(16-14-22)20-10-12-23(17-19(20)7-8-21(25)26)11-9-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,25,26)/t19-,20+/m1/s1
• InChIKey: RUHZWBPJXDYLEG-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1409616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0150964
• LogD (pH = 7.4): -1.2458564
• Log P: -0.68322915
• 摩尔折射率: 106.1407 cm^3
• 极化性: 41.51298 Å^3
• 极化表面积: 47.02 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: 1.73
• LOG S: -5.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7