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

• ChemBase编号: 472400
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(c2ncccn2)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)c1ncccn1
• InChI: InChI=1S/C17H27N5O2/c1-20-9-11-21(12-10-20)15-5-8-22(17-18-6-2-7-19-17)13-14(15)3-4-16(23)24/h2,6-7,14-15H,3-5,8-13H2,1H3,(H,23,24)/t14-,15+/m1/s1
• InChIKey: KENZCOIBZZTMCI-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.52
• LOG S: -4.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 93.8819 cm^3
• 极化性: 35.738705 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
• Acid pKa: 3.8955238
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9796879
• LogD (pH = 7.4): -1.9850221
• Log P: -1.9735881