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

• ChemBase编号: 354590
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2c3c(ccn2)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)c1nccc2c1cccc2
• InChI: InChI=1S/C22H30N4O2/c1-24-12-14-25(15-13-24)20-9-11-26(16-18(20)6-7-21(27)28)22-19-5-3-2-4-17(19)8-10-23-22/h2-5,8,10,18,20H,6-7,9,11-16H2,1H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: GSUZGAUZPQQQFG-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9906735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.327067
• LogD (pH = 7.4): -0.40433538
• Log P: -0.38629177
• 摩尔折射率: 111.8784 cm^3
• 极化性: 44.130463 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: 1.47
• LOG S: -5.31
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5