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

• ChemBase编号: 634541
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2nc3c(cc2)cccc3)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-24-12-14-25(15-13-24)20-10-11-26(16-18(20)7-9-22(27)28)21-8-6-17-4-2-3-5-19(17)23-21/h2-6,8,18,20H,7,9-16H2,1H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: ASHXAJVIJIUBAA-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0502815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3190163
• LogD (pH = 7.4): 0.0120888995
• Log P: 0.008902185
• 摩尔折射率: 111.5064 cm^3
• 极化性: 44.134148 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -4.43
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5