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

• ChemBase编号: 863869
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C)NCc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)22-10-6-18(7-11-22)23-9-3-5-17(14-23)19(25)21-13-16-4-2-8-20-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-14H2,1H3,(H,21,25)
• InChIKey: HKMCKRMSYMPBGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8538249
• LogD (pH = 7.4): -2.5042555
• Log P: -0.40357783
• 摩尔折射率: 97.1129 cm^3
• 极化性: 37.69673 Å^3

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -1.63