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

• ChemBase编号: 653189
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2CN(CC(=O)N)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H29N5O2/c20-17(25)15-22-9-3-4-16(14-22)6-7-19(26)24-12-10-23(11-13-24)18-5-1-2-8-21-18/h1-2,5,8,16H,3-4,6-7,9-15H2,(H2,20,25)
• InChIKey: JPKIMYBTHSLFSZ-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)acetamide
• IUPAC传统名: 2-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)acetamide
• 别名: 2-{3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.977276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4829226
• LogD (pH = 7.4): -0.010047391
• Log P: 0.40087909
• 摩尔折射率: 101.6967 cm^3
• 极化性: 38.84665 Å^3
• 极化表面积: 82.77 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.07
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 6