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

• ChemBase编号: 628966
• 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(n2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H28N6O2/c25-17(22-5-1-2-6-22)14-9-15(11-19-10-14)18(26)23-7-3-16(4-8-23)24-12-20-21-13-24/h12-16,19H,1-11H2/t14-,15+/m0/s1
• InChIKey: CEQYSCZLVYELCB-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9791255
• LogD (pH = 7.4): -3.5025635
• Log P: -1.9439551
• 摩尔折射率: 99.3681 cm^3
• 极化性: 37.52683 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.83
• LOG S: -2.43
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3