[3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-3-yl]methanol

• ChemBase编号: 758220
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n2c(nn1)cccc2)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nnc2n1cccc2)CC1CC1
• InChI: InChI=1S/C16H22N4O/c21-12-16(10-13-5-6-13)7-3-8-19(11-16)15-18-17-14-4-1-2-9-20(14)15/h1-2,4,9,13,21H,3,5-8,10-12H2
• InChIKey: GZQNXCONMBPWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6150383
• LogD (pH = 7.4): 1.6163738
• Log P: 1.6163908
• 摩尔折射率: 84.7893 cm^3
• 极化性: 31.11626 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.75
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4