N-[2-(1-methylpiperidin-3-yl)ethyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 849528
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: C1(N2CCOCC2)(C(=O)NCCC2CN(CCC2)C)CCCCC1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H35N3O2/c1-21-11-5-6-17(16-21)7-10-20-18(23)19(8-3-2-4-9-19)22-12-14-24-15-13-22/h17H,2-16H2,1H3,(H,20,23)
• InChIKey: WDSXUWHSYSZKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-morpholin-4-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.821385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.90775
• LogD (pH = 7.4): -0.28538394
• Log P: 1.825779
• 摩尔折射率: 97.7902 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: 1.65
• LOG S: -3.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5