{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(isoquinolin-5-ylmethyl)(2-methoxyethyl)amine

• ChemBase编号: 418741
• 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(Cc2c3c(cncc3)ccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccc2c1ccnc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H35N3O/c1-32-15-14-30(21-26-10-4-9-25-18-29-12-11-28(25)26)19-22-6-5-13-31(20-22)27-16-23-7-2-3-8-24(23)17-27/h2-4,7-12,18,22,27H,5-6,13-17,19-21H2,1H3
• InChIKey: AJPDSHLCOANOTB-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}(isoquinolin-5-ylmethyl)(2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(isoquinolin-5-ylmethyl)(2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(5-isoquinolinylmethyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6888233
• LogD (pH = 7.4): 0.8372112
• Log P: 4.2812247
• 摩尔折射率: 132.4552 cm^3
• 极化性: 52.710094 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: 4.16
• LOG S: -3.03
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7