3-[(3R,4S)-1-[(1-methyl-1H-indol-6-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 374050
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(c2c(cc1)ccc(c2)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C23H34N4O2/c1-24-11-13-27(14-12-24)21-8-10-26(17-20(21)5-6-23(28)29)16-18-3-4-19-7-9-25(2)22(19)15-18/h3-4,7,9,15,20-21H,5-6,8,10-14,16-17H2,1-2H3,(H,28,29)/t20-,21+/m1/s1
• InChIKey: GPNIAGZEYRKLRQ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-methyl-1H-indol-6-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(1-methylindol-6-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(1-methyl-1H-indol-6-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.146203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9351082
• LogD (pH = 7.4): -1.1738673
• Log P: -0.671305
• 摩尔折射率: 117.3689 cm^3
• 极化性: 46.723003 Å^3
• 极化表面积: 51.95 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: 1
• Log P: 1.53
• LOG S: -5.48
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6