2-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 578544
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c1(nnn(c1)CC1CCN(C(=O)C2N(C(=O)N)CCC2)CC1)c1cscc1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H24N6O2S/c19-18(26)24-6-1-2-16(24)17(25)22-7-3-13(4-8-22)10-23-11-15(20-21-23)14-5-9-27-12-14/h5,9,11-13,16H,1-4,6-8,10H2,(H2,19,26)
• InChIKey: OGZYUQJNCUTHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• 别名: 2-[(4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.785451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.950649
• LogD (pH = 7.4): 0.9506499
• Log P: 0.9506499
• 摩尔折射率: 113.3919 cm^3
• 极化性: 40.027637 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.46
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4