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

• ChemBase编号: 793738
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c12ccn(c1cccc2CN1C[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)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C23H34N4O2/c1-24-12-14-27(15-13-24)21-9-11-26(17-19(21)6-7-23(28)29)16-18-4-3-5-22-20(18)8-10-25(22)2/h3-5,8,10,19,21H,6-7,9,11-17H2,1-2H3,(H,28,29)/t19-,21+/m1/s1
• InChIKey: DCYSIJLRGOMHBE-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 4.1623387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9966896
• LogD (pH = 7.4): -1.224413
• Log P: -0.6419751
• 摩尔折射率: 117.3689 cm^3
• 极化性: 46.72376 Å^3

Provided by Chembridge

• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.48