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

• ChemBase编号: 769481
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCCOC)CCC1)C
• Canonical SMILES: COCCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5O2/c1-21-17(14-23-10-6-16(24)7-11-23)19-20-18(21)15-5-3-8-22(13-15)9-4-12-25-2/h15-16,24H,3-14H2,1-2H3
• InChIKey: BJSHGDUMPPRFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(3-methoxypropyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(3-methoxypropyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(3-methoxypropyl)piperidin-3-yl]-4-methyl-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): -4.8915634
• LogD (pH = 7.4): -2.3434095
• Log P: -0.77079475
• 摩尔折射率: 101.6416 cm^3
• 极化性: 38.482586 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -0.68
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7