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

• ChemBase编号: 782668
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)nccc1)C(=O)N(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C21H33N5O3/c1-23(2)21(29)17-5-4-9-22-20(17)26-10-8-18(16(15-26)6-7-19(27)28)25-13-11-24(3)12-14-25/h4-5,9,16,18H,6-8,10-15H2,1-3H3,(H,27,28)/t16-,18+/m1/s1
• InChIKey: TZEYCZXBHPKKLE-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(dimethylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[3-(dimethylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{3-[(dimethylamino)carbonyl]pyridin-2-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6529446
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.154174
• LogD (pH = 7.4): -2.0651038
• Log P: -2.0592828
• 摩尔折射率: 114.3 cm^3
• 极化性: 43.153233 Å^3
• 极化表面积: 80.22 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: -1.41
• LOG S: -2.25
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6