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

• ChemBase编号: 642520
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(c2c(o1)cccc2)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)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C23H33N3O3/c1-17-19-5-3-4-6-21(19)29-22(17)16-25-10-9-20(18(15-25)7-8-23(27)28)26-13-11-24(2)12-14-26/h3-6,18,20H,7-16H2,1-2H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: PYIFPPAYSPENNL-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5188375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7114453
• LogD (pH = 7.4): -0.9254947
• Log P: -0.38553026
• 摩尔折射率: 115.1455 cm^3
• 极化性: 45.8872 Å^3
• 极化表面积: 60.16 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: 2.12
• LOG S: -5.99
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6