3-[(3R,4S)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]benzoic acid

• ChemBase编号: 369451
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)c2cc(C(=O)O)ccc2)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)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H29N3O5/c1-22-9-11-23(12-10-22)18-7-8-24(14-17(18)5-6-19(25)26)20(27)15-3-2-4-16(13-15)21(28)29/h2-4,13,17-18H,5-12,14H2,1H3,(H,25,26)(H,28,29)/t17-,18+/m1/s1
• InChIKey: VNAIFFOLMXUINX-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5446763
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1755843
• LogD (pH = 7.4): -4.90897
• Log P: -2.1693351
• 摩尔折射率: 108.971 cm^3
• 极化性: 41.582355 Å^3
• 极化表面积: 101.39 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: 7
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.31
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 6