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

• ChemBase编号: 750969
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c([nH]cc3)cc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H32N4O2/c1-24-10-12-26(13-11-24)21-7-9-25(16-19(21)3-5-22(27)28)15-17-2-4-20-18(14-17)6-8-23-20/h2,4,6,8,14,19,21,23H,3,5,7,9-13,15-16H2,1H3,(H,27,28)/t19-,21+/m1/s1
• InChIKey: DFNDXOMYVXIWII-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1460814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1690276
• LogD (pH = 7.4): -1.4058653
• Log P: -0.89004076
• 摩尔折射率: 112.4722 cm^3
• 极化性: 44.960533 Å^3
• 极化表面积: 62.81 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -5.04
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 6