N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 836790
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C19H25N5O3/c25-19(23-9-7-16(8-10-23)24-13-20-21-14-24)22-15-3-5-17(6-4-15)27-12-18-2-1-11-26-18/h3-6,13-14,16,18H,1-2,7-12H2,(H,22,25)
• InChIKey: WZJBSGONHWKSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.02701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5400557
• LogD (pH = 7.4): 0.540314
• Log P: 0.5403174
• 摩尔折射率: 103.6977 cm^3
• 极化性: 38.39484 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 0.0
• LOG S: -3.22
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5