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

• ChemBase编号: 716301
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-22-11-13-23(14-12-22)19-9-10-24(16-18(19)7-8-21(26)27)20(25)15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,26,27)/t18-,19+/m1/s1
• InChIKey: RRPLRYPJARUPTA-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.991045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5650492
• LogD (pH = 7.4): -1.5665144
• Log P: -1.557755
• 摩尔折射率: 105.7662 cm^3
• 极化性: 41.265408 Å^3
• 极化表面积: 64.09 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: 0.89
• LOG S: -2.68
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6