3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 319853
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n(ccn1)C(C)C)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)Cc1nccn1C(C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)25-9-7-21-19(25)15-23-8-6-18(17(14-23)4-5-20(26)27)24-12-10-22(3)11-13-24/h7,9,16-18H,4-6,8,10-15H2,1-3H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: FRCCJJNDYZLBEV-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5084503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2478685
• LogD (pH = 7.4): -2.0455031
• Log P: -1.9895339
• 摩尔折射率: 107.7316 cm^3
• 极化性: 42.000225 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.41
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7