2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 313408
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(C(=O)O)cccc3)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H33N3O3/c1-22-10-12-24(13-11-22)20-8-9-23(16-18(20)6-4-14-25)15-17-5-2-3-7-19(17)21(26)27/h2-3,5,7,18,20,25H,4,6,8-16H2,1H3,(H,26,27)/t18-,20+/m1/s1
• InChIKey: KRQPPCNHOHRNCU-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2651227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7119603
• LogD (pH = 7.4): -1.9625274
• Log P: -1.4397415
• 摩尔折射率: 108.9052 cm^3
• 极化性: 42.170784 Å^3
• 极化表面积: 67.25 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: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7