1-(1-acetylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 448032
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C)NCc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)22-11-6-18(7-12-22)23-9-4-17(5-10-23)19(25)21-14-16-3-2-8-20-13-16/h2-3,8,13,17-18H,4-7,9-12,14H2,1H3,(H,21,25)
• InChIKey: RGPCSQJGAJEOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-acetylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-acetylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-acetyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9415116
• LogD (pH = 7.4): -2.4131715
• Log P: -0.55948526
• 摩尔折射率: 97.2669 cm^3
• 极化性: 37.69673 Å^3
• 极化表面积: 65.54 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: -0.16
• LOG S: -1.58
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4