3-methoxy-4-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 383652
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(c(cc2)C)OC)CCC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-15-6-7-16(13-19(15)25-3)20(24)21-17-5-4-10-23(14-17)18-8-11-22(2)12-9-18/h6-7,13,17-18H,4-5,8-12,14H2,1-3H3,(H,21,24)
• InChIKey: QKRLCWWFCNYYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-4-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 3-methoxy-4-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 3-methoxy-4-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.962011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8112626
• LogD (pH = 7.4): -0.14555946
• Log P: 1.9143275
• 摩尔折射率: 102.2189 cm^3
• 极化性: 39.295868 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3