1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 616354
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2scc(c2)CN2CCCC2)CCC1
• Canonical SMILES: C1CN(Cc2scc(c2)CN2CCCC2)CC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H27N5S/c1-2-11-26-20(7-1)22-23-21(26)18-6-5-10-25(14-18)15-19-12-17(16-27-19)13-24-8-3-4-9-24/h1-2,7,11-12,16,18H,3-6,8-10,13-15H2
• InChIKey: NWHDRKGRKFUQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-(1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidin-3-yl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4218473
• LogD (pH = 7.4): -0.13449925
• Log P: 2.5492444
• 摩尔折射率: 113.7518 cm^3
• 极化性: 42.41775 Å^3
• 极化表面积: 36.67 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.29
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5