4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine

• ChemBase编号: 697917
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cncc1)C1CC1
• Canonical SMILES: O1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O/c1-2-17(1)25-18(13-23-10-7-20-14-23)21-22-19(25)15-3-8-24(9-4-15)16-5-11-26-12-6-16/h7,10,14-17H,1-6,8-9,11-13H2
• InChIKey: WCLFZMBDXDRNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8033664
• LogD (pH = 7.4): -1.9307914
• Log P: 0.057287
• 摩尔折射率: 101.7705 cm^3
• 极化性: 38.258244 Å^3
• 极化表面积: 61.0 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: 0
• Log P: 1.78
• LOG S: -2.31
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5