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

• ChemBase编号: 381743
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)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(c(c1)O)C
• InChI: InChI=1S/C21H31N3O4/c1-15-3-4-16(13-19(15)25)21(28)24-8-7-18(17(14-24)5-6-20(26)27)23-11-9-22(2)10-12-23/h3-4,13,17-18,25H,5-12,14H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: CUNCCPXAAXYAEO-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8257034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3331627
• LogD (pH = 7.4): -1.3451747
• Log P: -1.3284085
• 摩尔折射率: 108.7369 cm^3
• 极化性: 41.59414 Å^3
• 极化表面积: 84.32 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: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.77
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 5