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

• ChemBase编号: 653264
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1c(n[nH]c1CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)c1ccccc1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N6O2/c28-20(16-12-17(14-22-13-16)21(29)27-10-4-5-11-27)23-9-8-18-24-19(26-25-18)15-6-2-1-3-7-15/h1-3,6-7,16-17,22H,4-5,8-14H2,(H,23,28)(H,24,25,26)/t16-,17+/m1/s1
• InChIKey: UDHUOCKHOOLQPX-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.55253
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1205122
• LogD (pH = 7.4): -0.58430195
• Log P: 0.3044506
• 摩尔折射率: 121.7943 cm^3
• 极化性: 42.95677 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.77
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6