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

• ChemBase编号: 607648
• 分子式: C20H38N4O
• 平均质量: 350.54192
• 单一同位素质量: 350.30456186
• SMILES: N1(CC(NC(=O)CN2CCN(CC2)CC)CCC1)CC1CCCCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H38N4O/c1-2-22-11-13-23(14-12-22)17-20(25)21-19-9-6-10-24(16-19)15-18-7-4-3-5-8-18/h18-19H,2-17H2,1H3,(H,21,25)
• InChIKey: NALAROGCCHIAAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.899246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7809548
• LogD (pH = 7.4): -0.6030042
• Log P: 1.8873061
• 摩尔折射率: 104.5656 cm^3
• 极化性: 41.17377 Å^3
• 极化表面积: 38.82 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: 2.8
• LOG S: -0.9
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5