N-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 789622
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)NC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H32N4O3/c1-19-17(23)14-20-7-4-16(5-8-20)22-6-2-3-15(13-22)18(24)21-9-11-25-12-10-21/h15-16H,2-14H2,1H3,(H,19,23)
• InChIKey: SKDLIDPESOUEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• 别名: N-methyl-2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.893089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2012405
• LogD (pH = 7.4): -3.8908234
• Log P: -1.2373805
• 摩尔折射率: 97.1607 cm^3
• 极化性: 37.878532 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.34
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4