N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 551615
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(CC(NC(=O)CC2CCN(CC2)C)CCC1)CC1CCCCC1
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H37N3O/c1-22-12-9-17(10-13-22)14-20(24)21-19-8-5-11-23(16-19)15-18-6-3-2-4-7-18/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: IKZVAEHPADMQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.16916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9416542
• LogD (pH = 7.4): -0.8464751
• Log P: 2.4671073
• 摩尔折射率: 100.6393 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.78
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5