{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 716622
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nnc(o1)C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1nnc(o1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-17-23-24-22(28-17)16-25(10-11-27-2)14-18-6-5-9-26(15-18)21-12-19-7-3-4-8-20(19)13-21/h3-4,7-8,18,21H,5-6,9-16H2,1-2H3
• InChIKey: ASPCHXQHRPYZHY-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)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.195051
• LogD (pH = 7.4): -0.8026627
• Log P: 1.6870915
• 摩尔折射率: 112.8552 cm^3
• 极化性: 42.862625 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.98
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8