2-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 737040
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N(C(=O)COC)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: COCC(=O)N(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H34N4O2/c1-23-11-7-20(8-12-23)24-13-5-19(6-14-24)16-25(21(26)17-27-2)15-18-3-9-22-10-4-18/h3-4,9-10,19-20H,5-8,11-17H2,1-2H3
• InChIKey: RMXDERRFLUGMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-methoxy-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.79053
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9304137
• LogD (pH = 7.4): -2.4959898
• Log P: 0.26395595
• 摩尔折射率: 108.8886 cm^3
• 极化性: 42.386967 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.36
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7