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

• ChemBase编号: 651763
• 分子式: C18H30N6OS
• 平均质量: 378.5354
• 单一同位素质量: 378.22018061
• SMILES: n1nc(cn1CC1CN(C2CCSCC2)CCC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C18H30N6OS/c25-18-14-22(7-5-19-18)12-16-13-24(21-20-16)11-15-2-1-6-23(10-15)17-3-8-26-9-4-17/h13,15,17H,1-12,14H2,(H,19,25)
• InChIKey: JMPJNAUGLOECMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3425279
• LogD (pH = 7.4): -2.4361641
• Log P: 0.14791435
• 摩尔折射率: 116.7968 cm^3
• 极化性: 40.78866 Å^3
• 极化表面积: 66.29 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: -0.04
• LOG S: -3.24
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5