4-[4-(4-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 769868
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1n(cc(n1)CN(C1CCCCC1)C)C1CCN(C(=O)C2CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCC(CC1)n1nnc(c1)CN(C1CCCCC1)C
• InChI: InChI=1S/C20H32N6O2/c1-24(17-5-3-2-4-6-17)13-16-14-26(23-22-16)18-7-9-25(10-8-18)20(28)15-11-19(27)21-12-15/h14-15,17-18H,2-13H2,1H3,(H,21,27)
• InChIKey: QDMJNFDDGYXYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-{[cyclohexyl(methyl)amino]methyl}-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 4-{[4-(4-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.946462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3245866
• LogD (pH = 7.4): -0.5633903
• Log P: 0.11845808
• 摩尔折射率: 117.7755 cm^3
• 极化性: 41.18969 Å^3
• 极化表面积: 83.36 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: 0.53
• LOG S: -2.49
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5