{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 832698
• 分子式: C28H35N3O
• 平均质量: 429.597
• 单一同位素质量: 429.27801276
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2c3ncccc3ccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccc2c1nccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H35N3O/c1-32-16-15-30(21-26-11-4-10-23-12-5-13-29-28(23)26)19-22-7-6-14-31(20-22)27-17-24-8-2-3-9-25(24)18-27/h2-5,8-13,22,27H,6-7,14-21H2,1H3
• InChIKey: MPXAWGIETKTTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(quinolin-8-ylmethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-(8-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0901339
• LogD (pH = 7.4): 1.3976357
• Log P: 4.667075
• 摩尔折射率: 132.0832 cm^3
• 极化性: 52.71619 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.05
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7