4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 522407
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc(SC)ccc2)CC1)C1CC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H25N5OS/c1-26-17-4-2-3-16(11-17)20-19(25)23-9-7-14(8-10-23)12-24-13-18(21-22-24)15-5-6-15/h2-4,11,13-15H,5-10,12H2,1H3,(H,20,25)
• InChIKey: PKPZKRGTGLRGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.198227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1816099
• LogD (pH = 7.4): 3.181613
• Log P: 3.1816137
• 摩尔折射率: 117.7401 cm^3
• 极化性: 39.875893 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5