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

• ChemBase编号: 316138
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(n(nc1C)CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H28N6O2/c1-12-20-13(2)23(21-12)8-5-19-16(24)14-9-15(11-18-10-14)17(25)22-6-3-4-7-22/h14-15,18H,3-11H2,1-2H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: GLNODBZAUMBTPU-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.445599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.013731
• LogD (pH = 7.4): -2.4645343
• Log P: -0.90335125
• 摩尔折射率: 106.1143 cm^3
• 极化性: 36.248905 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -1.28
• LOG S: -1.96
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5