3-[(3R,4S)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 488668
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ncc(cc2)CC)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H34N4O2/c1-3-17-4-6-19(22-14-17)16-24-9-8-20(18(15-24)5-7-21(26)27)25-12-10-23(2)11-13-25/h4,6,14,18,20H,3,5,7-13,15-16H2,1-2H3,(H,26,27)/t18-,20+/m1/s1
• InChIKey: FEGZBHGIADYYGP-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8727617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.636666
• LogD (pH = 7.4): -1.2364811
• Log P: -1.1446224
• 摩尔折射率: 108.3488 cm^3
• 极化性: 42.44711 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.31
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7