1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 673918
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H28N6O2/c25-17(23-5-1-2-6-23)14-9-15(11-19-10-14)18(26)24-7-3-13(4-8-24)16-20-12-21-22-16/h12-15,19H,1-11H2,(H,20,21,22)/t14-,15-/m1/s1
• InChIKey: QTWALOHSJMGSTN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.937213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.61989
• LogD (pH = 7.4): -3.144617
• Log P: -1.9109172
• 摩尔折射率: 99.1873 cm^3
• 极化性: 37.526806 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.54
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3