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

• ChemBase编号: 830997
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1(c(nnc1C1CCN(Cc2cscc2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C19H29N5OS/c1-22-18(13-24-9-4-17(25)5-10-24)20-21-19(22)16-2-7-23(8-3-16)12-15-6-11-26-14-15/h6,11,14,16-17,25H,2-5,7-10,12-13H2,1H3
• InChIKey: UAFFLRKCPCDFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(3-thienylmethyl)piperidin-4-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.264084
• LogD (pH = 7.4): -0.5775768
• Log P: 0.56522864
• 摩尔折射率: 107.6051 cm^3
• 极化性: 40.50665 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.57
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5