N-(1-cycloheptylpiperidin-3-yl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 553410
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CC(NC(=O)CN(Cc2cnccc2)C)CCC1)C1CCCCCC1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H34N4O/c1-24(15-18-8-6-12-22-14-18)17-21(26)23-19-9-7-13-25(16-19)20-10-4-2-3-5-11-20/h6,8,12,14,19-20H,2-5,7,9-11,13,15-17H2,1H3,(H,23,26)
• InChIKey: PYCZTHYWSOTYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-(1-cycloheptyl-3-piperidinyl)-N~2~-methyl-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.52746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.004151
• LogD (pH = 7.4): 0.16999479
• Log P: 2.3197353
• 摩尔折射率: 106.0928 cm^3
• 极化性: 41.703255 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.23
• LOG S: -1.92
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6