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

• ChemBase编号: 340675
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cnccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccnc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H33N3O/c1-28-13-12-26(17-20-6-4-10-25-16-20)18-21-7-5-11-27(19-21)24-14-22-8-2-3-9-23(22)15-24/h2-4,6,8-10,16,21,24H,5,7,11-15,17-19H2,1H3
• InChIKey: IFSIYFOYSKGUSJ-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)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8594928
• LogD (pH = 7.4): 0.4526912
• Log P: 3.291748
• 摩尔折射率: 116.005 cm^3
• 极化性: 45.128757 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: 2.98
• LOG S: -2.24
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7