N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 582334
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccc2c(c1)OCCO2)CC1CCN(CC1)C
• InChI: InChI=1S/C25H32N2O4/c1-26-12-9-20(10-13-26)18-27(14-11-19-3-6-22(29-2)7-4-19)25(28)21-5-8-23-24(17-21)31-16-15-30-23/h3-8,17,20H,9-16,18H2,1-2H3
• InChIKey: LAIPLXGOWMRNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.049584445
• LogD (pH = 7.4): 1.5649635
• Log P: 3.1272407
• 摩尔折射率: 121.9871 cm^3
• 极化性: 46.948753 Å^3
• 极化表面积: 51.24 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: 3.29
• LOG S: -3.35
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6