N-[2-(4-methylmorpholin-2-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 591866
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: C1(N2CCCCC2)(C(=O)NCCC2OCCN(C2)C)CCCCC1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H35N3O2/c1-21-14-15-24-17(16-21)8-11-20-18(23)19(9-4-2-5-10-19)22-12-6-3-7-13-22/h17H,2-16H2,1H3,(H,20,23)
• InChIKey: OIGZQWBNJNZFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.818107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0400963
• LogD (pH = 7.4): 0.010266367
• Log P: 1.882541
• 摩尔折射率: 97.6168 cm^3
• 极化性: 38.490273 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5