3-[(3R,4S)-1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 448322
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: N1(c2ncc(C(=O)NCC)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H33N5O3/c1-3-22-21(29)16-4-6-19(23-14-16)26-9-8-18(17(15-26)5-7-20(27)28)25-12-10-24(2)11-13-25/h4,6,14,17-18H,3,5,7-13,15H2,1-2H3,(H,22,29)(H,27,28)/t17-,18+/m1/s1
• InChIKey: WRZWTQMQKITGKN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{5-[(ethylamino)carbonyl]pyridin-2-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7608614
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9837176
• LogD (pH = 7.4): -1.9298905
• Log P: -1.9240535
• 摩尔折射率: 114.1519 cm^3
• 极化性: 43.15163 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.75
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7