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

• ChemBase编号: 455754
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1nc(cn1CC1CCN(C2Cc3c(C2)cccc3)CC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N6O/c29-22-16-26(10-7-23-22)14-20-15-28(25-24-20)13-17-5-8-27(9-6-17)21-11-18-3-1-2-4-19(18)12-21/h1-4,15,17,21H,5-14,16H2,(H,23,29)
• InChIKey: GEDYLPBDBUZGKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0752542
• LogD (pH = 7.4): -0.8618128
• Log P: 1.3664873
• 摩尔折射率: 124.7899 cm^3
• 极化性: 43.471558 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.15
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5