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

• ChemBase编号: 357706
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H29N5O2/c1-22-18(14-23-9-6-16(25)7-10-23)20-21-19(22)15-4-2-8-24(12-15)13-17-5-3-11-26-17/h3,5,11,15-16,25H,2,4,6-10,12-14H2,1H3
• InChIKey: AUJYHPUFRTWVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(furan-2-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(furan-2-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2-furylmethyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7901053
• LogD (pH = 7.4): -1.1102499
• Log P: 9.40787E-4
• 摩尔折射率: 102.7362 cm^3
• 极化性: 38.72408 Å^3
• 极化表面积: 70.56 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.09
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5