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

• ChemBase编号: 437580
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc2c(c1)OCCO2)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-25-12-9-20(10-13-25)18-26(14-11-19-5-3-2-4-6-19)24(27)21-7-8-22-23(17-21)29-16-15-28-22/h2-8,17,20H,9-16,18H2,1H3
• InChIKey: XSKGTGXNGUTXME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.108086824
• LogD (pH = 7.4): 1.7226347
• Log P: 3.2849119
• 摩尔折射率: 115.5239 cm^3
• 极化性: 44.43371 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.54
• LOG S: -3.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6