3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-yl)pyridin-2-yl]piperidin-3-yl]propanoic acid

• ChemBase编号: 468210
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(c2nc(C(C)C)ccc2)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)c1cccc(n1)C(C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)18-5-4-6-20(22-18)25-10-9-19(17(15-25)7-8-21(26)27)24-13-11-23(3)12-14-24/h4-6,16-17,19H,7-15H2,1-3H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: GZJPYRPPZDDYBN-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-yl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(6-isopropylpyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(6-isopropylpyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.888031
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0968274
• LogD (pH = 7.4): -0.044486403
• Log P: -0.022385072
• 摩尔折射率: 109.2211 cm^3
• 极化性: 42.062233 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.34
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6