1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 759562
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)COC)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H24N2O4/c1-20-11-16(19)18-8-4-5-13(10-18)17-12-6-7-14(21-2)15(9-12)22-3/h6-7,9,13,17H,4-5,8,10-11H2,1-3H3
• InChIKey: ZCPQUNFCXXFMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-methoxyethanone
• 别名: N-(3,4-dimethoxyphenyl)-1-(methoxyacetyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.82257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50664204
• LogD (pH = 7.4): 0.6652131
• Log P: 0.6676633
• 摩尔折射率: 85.1331 cm^3
• 极化性: 32.43365 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.81
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3