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

• ChemBase编号: 840253
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H31N5O3/c1-3-18-21-12-16(13-22-18)20(28)25-7-6-17(15(14-25)4-5-19(26)27)24-10-8-23(2)9-11-24/h12-13,15,17H,3-11,14H2,1-2H3,(H,26,27)/t15-,17+/m1/s1
• InChIKey: LCHFQJXYXDTKHN-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6481578
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5705025
• LogD (pH = 7.4): -2.5787377
• Log P: -2.5673711
• 摩尔折射率: 107.6304 cm^3
• 极化性: 41.059895 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.23
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6