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

• ChemBase编号: 777521
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2nocc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccon1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-26-12-10-24(17-21-8-11-27-23-21)15-18-5-4-9-25(16-18)22-13-19-6-2-3-7-20(19)14-22/h2-3,6-8,11,18,22H,4-5,9-10,12-17H2,1H3
• InChIKey: VFNASPBKBLSNTF-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(3-isoxazolylmethyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0962011
• LogD (pH = 7.4): 0.40757948
• Log P: 2.955438
• 摩尔折射率: 109.0817 cm^3
• 极化性: 41.975227 Å^3
• 极化表面积: 41.74 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: 2.46
• LOG S: -1.82
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7