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

• ChemBase编号: 651035
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1n(cc(n1)CN1CCC(CC1)O)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: OC1CCN(CC1)Cc1nnn(c1)C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H29N5OS/c1-15-2-3-19(26-15)14-23-8-4-17(5-9-23)24-13-16(20-21-24)12-22-10-6-18(25)7-11-22/h2-3,13,17-18,25H,4-12,14H2,1H3
• InChIKey: QQOHITJJIJYBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]piperidin-4-ol
• 别名: 1-[(1-{1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5742576
• LogD (pH = 7.4): 0.15874226
• Log P: 1.6711797
• 摩尔折射率: 117.0731 cm^3
• 极化性: 40.502426 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: 0.4
• LOG S: -1.27
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5