3-[(3R,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 374219
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(C#CCO)cc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C23H33N3O3/c1-24-12-14-26(15-13-24)22-10-11-25(18-21(22)8-9-23(28)29)17-20-6-4-19(5-7-20)3-2-16-27/h4-7,21-22,27H,8-18H2,1H3,(H,28,29)/t21-,22+/m1/s1
• InChIKey: XGCLVJGPHUFXEY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0575967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4534597
• LogD (pH = 7.4): -1.7160903
• Log P: -1.3143822
• 摩尔折射率: 113.8335 cm^3
• 极化性: 44.77522 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -5.3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8