4-({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 837709
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N5O/c1-25-21(16-26-10-12-28-13-11-26)23-24-22(25)17-6-8-27(9-7-17)20-14-18-4-2-3-5-19(18)15-20/h2-5,17,20H,6-16H2,1H3
• InChIKey: SFTBWUWZEVPYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7764808
• LogD (pH = 7.4): -0.30939728
• Log P: 1.6365434
• 摩尔折射率: 113.5843 cm^3
• 极化性: 42.881184 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.06
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4