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

• ChemBase编号: 498254
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)nnc(c2c1cccc2)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nnc(c2c1cccc2)C
• InChI: InChI=1S/C22H31N5O2/c1-16-18-5-3-4-6-19(18)22(24-23-16)27-10-9-20(17(15-27)7-8-21(28)29)26-13-11-25(2)12-14-26/h3-6,17,20H,7-15H2,1-2H3,(H,28,29)/t17-,20+/m1/s1
• InChIKey: WCXNMPZNHSHZNF-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7988114
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2725846
• LogD (pH = 7.4): -1.2180467
• Log P: -1.2135915
• 摩尔折射率: 116.3332 cm^3
• 极化性: 45.000736 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.86
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5