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

• ChemBase编号: 747852
• 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)CC1CCCCC1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-24(14-19-9-5-11-22-13-19)17-21(26)23-20-10-6-12-25(16-20)15-18-7-3-2-4-8-18/h5,9,11,13,18,20H,2-4,6-8,10,12,14-17H2,1H3,(H,23,26)
• InChIKey: WYBAKPHWLQAMOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.527424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0798426
• LogD (pH = 7.4): 0.25857502
• Log P: 2.1901793
• 摩尔折射率: 106.2226 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7