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

• ChemBase编号: 579492
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)OCCO2)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O3/c1-25(24(27)19-8-9-22-23(15-19)29-12-11-28-22)20-7-4-10-26(16-20)21-13-17-5-2-3-6-18(17)14-21/h2-3,5-6,8-9,15,20-21H,4,7,10-14,16H2,1H3
• InChIKey: APHCKWCRCJNKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-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): 0.3135928
• LogD (pH = 7.4): 1.9992799
• Log P: 3.3813698
• 摩尔折射率: 113.4649 cm^3
• 极化性: 43.54701 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3