2-(azocan-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 566236
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)CN1CCCCCCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CN1CCCCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H34N4O/c1-23-15-9-20(10-16-23)25(17-19-7-11-22-12-8-19)21(26)18-24-13-5-3-2-4-6-14-24/h7-8,11-12,20H,2-6,9-10,13-18H2,1H3
• InChIKey: KXBRVRDORZGPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(azocan-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1-azocanyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1469245
• LogD (pH = 7.4): -0.5507406
• Log P: 1.5816725
• 摩尔折射率: 106.9391 cm^3
• 极化性: 41.70293 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.43
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5