N-methyl-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}acetamide

• ChemBase编号: 647138
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(CN2CCC(CC(=O)NC)CC2)(C)C)CCOCC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C16H31N3O2/c1-16(2,19-8-10-21-11-9-19)13-18-6-4-14(5-7-18)12-15(20)17-3/h14H,4-13H2,1-3H3,(H,17,20)
• InChIKey: QVZCSIFLVUPLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}acetamide
• IUPAC传统名: N-methyl-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}acetamide
• 别名: N-methyl-2-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.163536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.073922
• LogD (pH = 7.4): -1.7562307
• Log P: 0.3659108
• 摩尔折射率: 85.8146 cm^3
• 极化性: 33.694153 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: 0.28
• LOG S: -2.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5