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

• ChemBase编号: 506990
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(ccn1)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
• InChI: InChI=1S/C18H31N5O2/c1-20-9-11-23(12-10-20)16-5-7-22(13-15(16)3-4-18(24)25)14-17-19-6-8-21(17)2/h6,8,15-16H,3-5,7,9-14H2,1-2H3,(H,24,25)/t15-,16+/m1/s1
• InChIKey: OGMFYQPUWHJKNS-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5098944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9035037
• LogD (pH = 7.4): -2.7949877
• Log P: -2.755619
• 摩尔折射率: 98.5642 cm^3
• 极化性: 38.321136 Å^3
• 极化表面积: 64.84 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: 1
• Log P: -0.43
• LOG S: -3.45
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6