2-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)acetic acid

• ChemBase编号: 664708
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC2CN(CC(=O)O)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: OC(=O)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H28N4O3/c24-18(7-6-16-4-3-9-21(14-16)15-19(25)26)23-12-10-22(11-13-23)17-5-1-2-8-20-17/h1-2,5,8,16H,3-4,6-7,9-15H2,(H,25,26)
• InChIKey: FIWUNXHERJYNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)acetic acid
• IUPAC传统名: (3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)acetic acid
• 别名: {3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4568406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.387448
• LogD (pH = 7.4): -1.5637652
• Log P: -1.5386983
• 摩尔折射率: 99.8745 cm^3
• 极化性: 38.162357 Å^3
• 极化表面积: 76.98 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: 0.88
• LOG S: -4.65
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6