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

• ChemBase编号: 657064
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1([C@@H]2[C@@H](CN(Cc3ncc[nH]3)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ncc[nH]1
• InChI: InChI=1S/C17H29N5O2/c1-20-8-10-22(11-9-20)15-4-7-21(13-16-18-5-6-19-16)12-14(15)2-3-17(23)24/h5-6,14-15H,2-4,7-13H2,1H3,(H,18,19)(H,23,24)/t14-,15+/m1/s1
• InChIKey: QTMGDUYVLNBWAX-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.59344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9823956
• LogD (pH = 7.4): -2.9938538
• Log P: -2.9690912
• 摩尔折射率: 93.6675 cm^3
• 极化性: 36.56228 Å^3
• 极化表面积: 75.7 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: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -3.14
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6