3-[(3R,4S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 730042
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O3/c1-4-25-15(2)17(13-21-25)20(28)24-8-7-18(16(14-24)5-6-19(26)27)23-11-9-22(3)10-12-23/h13,16,18H,4-12,14H2,1-3H3,(H,26,27)/t16-,18+/m1/s1
• InChIKey: SIBVNLFEHIIVDQ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6600997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.557174
• LogD (pH = 7.4): -2.5658457
• Log P: -2.5538766
• 摩尔折射率: 120.5165 cm^3
• 极化性: 41.420013 Å^3
• 极化表面积: 81.91 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: -0.75
• LOG S: -2.72
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6