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

• ChemBase编号: 706242
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H33N5O2/c1-22-18(14-23-9-4-17(25)5-10-23)20-21-19(22)15-3-2-8-24(13-15)16-6-11-26-12-7-16/h15-17,25H,2-14H2,1H3
• InChIKey: MBJRZTJLRCRHLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.0910764
• LogD (pH = 7.4): -2.7131512
• Log P: -0.82259285
• 摩尔折射率: 104.2082 cm^3
• 极化性: 39.59732 Å^3
• 极化表面积: 66.65 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.16
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4