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

• ChemBase编号: 691249
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(c2c(F)cncc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)c1ccncc1F
• InChI: InChI=1S/C19H27FN6O/c1-24-18(13-25-9-5-15(27)6-10-25)22-23-19(24)14-3-2-8-26(12-14)17-4-7-21-11-16(17)20/h4,7,11,14-15,27H,2-3,5-6,8-10,12-13H2,1H3
• InChIKey: YJFLBKIOVRBSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(3-fluoropyridin-4-yl)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: 15.179249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6355164
• LogD (pH = 7.4): -0.047782272
• Log P: 0.032370742
• 摩尔折射率: 104.2907 cm^3
• 极化性: 38.42427 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 0.47
• LOG S: -1.32
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4