N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}cyclohexanecarboxamide

• ChemBase编号: 826462
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(C2CCN(CC2)C)CC(OCC1)CCNC(=O)C1CCCCC1
• Canonical SMILES: CN1CCC(CC1)N1CCOC(C1)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H35N3O2/c1-21-11-8-17(9-12-21)22-13-14-24-18(15-22)7-10-20-19(23)16-5-3-2-4-6-16/h16-18H,2-15H2,1H3,(H,20,23)
• InChIKey: GPBUYFXRNWSGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}cyclohexanecarboxamide
• IUPAC传统名: N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.983645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8192158
• LogD (pH = 7.4): -0.5089471
• Log P: 1.253567
• 摩尔折射率: 97.6451 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: 1.48
• LOG S: -2.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5