3,4-dimethoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 333421
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O3/c1-22-11-8-17(9-12-22)23-10-4-5-16(14-23)21-20(24)15-6-7-18(25-2)19(13-15)26-3/h6-7,13,16-17H,4-5,8-12,14H2,1-3H3,(H,21,24)
• InChIKey: WENJUBXEKKDWCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.797287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4686105
• LogD (pH = 7.4): -0.8042085
• Log P: 1.2432349
• 摩尔折射率: 103.6409 cm^3
• 极化性: 40.0494 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.1
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3