N-({1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 728437
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C17H23N5O/c1-14(23)19-10-15-4-7-22(8-5-15)17-3-2-16(11-20-17)12-21-9-6-18-13-21/h2-3,6,9,11,13,15H,4-5,7-8,10,12H2,1H3,(H,19,23)
• InChIKey: JKVNOWBFVJSXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.6493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64487046
• LogD (pH = 7.4): 0.6688599
• Log P: 0.7783791
• 摩尔折射率: 90.7509 cm^3
• 极化性: 33.952335 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5