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

• ChemBase编号: 566409
• 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(Cc2ccncc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccncc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H33N3O/c1-28-14-13-26(17-20-8-10-25-11-9-20)18-21-5-4-12-27(19-21)24-15-22-6-2-3-7-23(22)16-24/h2-3,6-11,21,24H,4-5,12-19H2,1H3
• InChIKey: CLSYYERTPHMHPG-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-4-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-methoxy-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.966605
• LogD (pH = 7.4): 0.3897359
• Log P: 3.291748
• 摩尔折射率: 116.005 cm^3
• 极化性: 45.128494 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: 2.77
• LOG S: -2.02
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8