(2H-1,3-benzodioxol-4-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine

• ChemBase编号: 495918
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2c3OCOc3ccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccc2c1OCO2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O3/c1-29-13-12-27(18-23-9-4-10-25-26(23)31-19-30-25)16-20-6-5-11-28(17-20)24-14-21-7-2-3-8-22(21)15-24/h2-4,7-10,20,24H,5-6,11-19H2,1H3
• InChIKey: URWOTCHWTXYHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl){[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7063281
• LogD (pH = 7.4): 1.4082503
• Log P: 4.132654
• 摩尔折射率: 123.9288 cm^3
• 极化性: 48.4633 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.31
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7