3-[(3R,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 395101
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H34N4O2/c1-17-19-5-3-4-6-20(19)24-21(17)16-26-10-9-22(18(15-26)7-8-23(28)29)27-13-11-25(2)12-14-27/h3-6,18,22,24H,7-16H2,1-2H3,(H,28,29)/t18-,22+/m1/s1
• InChIKey: ZSOGOHDXHIVBIL-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.170528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6598804
• LogD (pH = 7.4): -0.911864
• Log P: -0.47211733
• 摩尔折射率: 117.3909 cm^3
• 极化性: 46.727688 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: 1.59
• LOG S: -5.53
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 6