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

• ChemBase编号: 623960
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)OCCO2)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24(23(26)19-9-10-21-22(16-19)28-15-14-27-21)20-8-5-12-25(17-20)13-11-18-6-3-2-4-7-18/h2-4,6-7,9-10,16,20H,5,8,11-15,17H2,1H3
• InChIKey: ZTDHTQQHXMATJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-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): 0.407893
• LogD (pH = 7.4): 2.1594584
• Log P: 3.2817142
• 摩尔折射率: 110.4851 cm^3
• 极化性: 42.51423 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.59
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5