{4-methyl-5-[(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 671091
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2oc(cc2)C2OCCCC2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H30N4O3/c1-23-19(21-22-20(23)14-25)12-15-7-9-24(10-8-15)13-16-5-6-18(27-16)17-4-2-3-11-26-17/h5-6,15,17,25H,2-4,7-14H2,1H3
• InChIKey: PERLSTXKLDBEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-5-[(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {4-methyl-5-[(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)methyl]-1,2,4-triazol-3-yl}methanol
• 别名: {4-methyl-5-[(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.839787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9068563
• LogD (pH = 7.4): -0.13264057
• Log P: 0.71273977
• 摩尔折射率: 105.271 cm^3
• 极化性: 39.73838 Å^3
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.93
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 6