3-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzoic acid

• ChemBase编号: 497034
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CCN(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(=O)O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H33N3O3/c27-22(10-9-18-6-4-12-25-11-2-1-8-21(18)25)26-15-13-24(14-16-26)20-7-3-5-19(17-20)23(28)29/h3,5,7,17-18,21H,1-2,4,6,8-16H2,(H,28,29)/t18-,21+/m0/s1
• InChIKey: ABMSHJODWXURNX-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzoic acid
• IUPAC传统名: 3-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzoic acid
• 别名: 3-(4-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-1-piperazinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.7607965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1332293
• LogD (pH = 7.4): 0.19005837
• Log P: 0.19012721
• 摩尔折射率: 114.7017 cm^3
• 极化性: 43.808075 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.78
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5