3-[(3R,4S)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 435217
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c(nc[nH]1)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)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H31N5O2/c1-14-16(20-13-19-14)12-22-6-5-17(15(11-22)3-4-18(24)25)23-9-7-21(2)8-10-23/h13,15,17H,3-12H2,1-2H3,(H,19,20)(H,24,25)/t15-,17+/m1/s1
• InChIKey: LEWDIKBSEWCADG-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8489456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.032238
• LogD (pH = 7.4): -3.2554562
• Log P: -3.0575612
• 摩尔折射率: 98.8095 cm^3
• 极化性: 38.325314 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: -0.71
• LOG S: -3.21
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6