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

• ChemBase编号: 535010
• 分子式: C19H33N5OS
• 平均质量: 379.56322
• 单一同位素质量: 379.2405817
• SMILES: n1nc(cn1CC1CCN(C2CCSCC2)CC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nnn(c1)CC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H33N5OS/c25-19-2-1-7-22(15-19)13-17-14-24(21-20-17)12-16-3-8-23(9-4-16)18-5-10-26-11-6-18/h14,16,18-19,25H,1-13,15H2
• InChIKey: MYEZTNJLQSCMHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6214092
• LogD (pH = 7.4): -1.3978938
• Log P: 1.1586283
• 摩尔折射率: 119.5646 cm^3
• 极化性: 42.031403 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: 0.34
• LOG S: -1.25
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5