N-ethyl-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxamide

• ChemBase编号: 772695
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)NCC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H32N4O3/c1-2-19-18(24)21-8-5-16(6-9-21)22-7-3-4-15(14-22)17(23)20-10-12-25-13-11-20/h15-16H,2-14H2,1H3,(H,19,24)
• InChIKey: FNOMWAINLGXUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
• 别名: N-ethyl-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.447596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.034401
• LogD (pH = 7.4): -2.7228982
• Log P: -0.6582644
• 摩尔折射率: 96.9504 cm^3
• 极化性: 37.497513 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3