2-{3-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 431269
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H25N5O2/c18-16(23)13-20-7-1-2-14(12-20)17(24)22-10-8-21(9-11-22)15-3-5-19-6-4-15/h3-6,14H,1-2,7-13H2,(H2,18,23)
• InChIKey: AXTQZNQQVMVGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-{3-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7380028
• LogD (pH = 7.4): -1.9461812
• Log P: -0.74879485
• 摩尔折射率: 92.1301 cm^3
• 极化性: 35.167233 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.45
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4