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

• ChemBase编号: 612302
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C18H31N5O/c1-21-17(14-22-8-2-3-9-22)19-20-18(21)15-4-10-23(11-5-15)16-6-12-24-13-7-16/h15-16H,2-14H2,1H3
• InChIKey: GHZLHYCZLWGOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-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): -4.782792
• LogD (pH = 7.4): -1.958471
• Log P: 0.10923754
• 摩尔折射率: 98.1789 cm^3
• 极化性: 37.126965 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.99
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4