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

• ChemBase编号: 447330
• 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(Cc3nc[nH]c3)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H29N5O2/c1-20-6-8-22(9-7-20)16-4-5-21(12-15-10-18-13-19-15)11-14(16)2-3-17(23)24/h10,13-14,16H,2-9,11-12H2,1H3,(H,18,19)(H,23,24)/t14-,16+/m1/s1
• InChIKey: FVIOXHBEVJDSAK-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6676533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.373251
• LogD (pH = 7.4): -3.0744503
• Log P: -2.9849522
• 摩尔折射率: 93.8183 cm^3
• 极化性: 36.561497 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: -1.17
• LOG S: -2.72
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6