3-[(3R,4S)-1-(1H-indole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 448845
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)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)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H30N4O3/c1-24-10-12-25(13-11-24)20-7-9-26(15-18(20)3-5-21(27)28)22(29)17-2-4-19-16(14-17)6-8-23-19/h2,4,6,8,14,18,20,23H,3,5,7,9-13,15H2,1H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: KHNQENVLYGDDQF-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-indole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1H-indole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(1H-indol-5-ylcarbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9269526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4453683
• LogD (pH = 7.4): -1.4489269
• Log P: -1.4391029
• 摩尔折射率: 112.8013 cm^3
• 极化性: 44.408005 Å^3
• 极化表面积: 79.88 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: 2
• Log P: -0.19
• LOG S: -3.25
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5