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

• ChemBase编号: 406945
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(c2ccncc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)c1ccncc1
• InChI: InChI=1S/C19H28N6O/c1-23-18(14-24-11-6-17(26)7-12-24)21-22-19(23)15-3-2-10-25(13-15)16-4-8-20-9-5-16/h4-5,8-9,15,17,26H,2-3,6-7,10-14H2,1H3
• InChIKey: YBMFDCCNIUNQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridin-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-(pyridin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-{[4-methyl-5-(1-pyridin-4-ylpiperidin-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): -2.0842733
• LogD (pH = 7.4): -0.99524766
• Log P: -0.11033119
• 摩尔折射率: 104.0743 cm^3
• 极化性: 38.725395 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: 0.12
• LOG S: -2.2
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4