2-(2-oxopiperidin-1-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 396099
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1cccnc1)CN1CCCCC1=O
• InChI: InChI=1S/C19H22N4O2/c24-18-7-1-2-10-22(18)15-19(25)23(13-16-5-3-8-20-11-16)14-17-6-4-9-21-12-17/h3-6,8-9,11-12H,1-2,7,10,13-15H2
• InChIKey: CCHJLOXZVGPPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopiperidin-1-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-oxopiperidin-1-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• 别名: 2-(2-oxopiperidin-1-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.383467
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07610651
• LogD (pH = 7.4): 0.21861073
• Log P: 0.22062963
• 摩尔折射率: 94.3672 cm^3
• 极化性: 36.38381 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 0.06
• LOG S: -1.73
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6