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

• ChemBase编号: 374854
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2ccc(cc2)C)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)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-16-3-5-17(6-4-16)21(27)24-10-9-19(18(15-24)7-8-20(25)26)23-13-11-22(2)12-14-23/h3-6,18-19H,7-15H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
• InChIKey: VPPMSNOKXNYIAN-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8984442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0304269
• LogD (pH = 7.4): -1.0341804
• Log P: -1.0245553
• 摩尔折射率: 106.756 cm^3
• 极化性: 40.973545 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: 0.35
• LOG S: -3.53
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5