3-[1-(thian-4-yl)piperidin-4-yl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 358536
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: n1(ncnc1)c1ccc(NC(=O)NC2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ncnc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N6OS/c26-19(22-15-1-3-18(4-2-15)25-14-20-13-21-25)23-16-5-9-24(10-6-16)17-7-11-27-12-8-17/h1-4,13-14,16-17H,5-12H2,(H2,22,23,26)
• InChIKey: VZEXPROEHPTIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(thian-4-yl)piperidin-4-yl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(thian-4-yl)piperidin-4-yl]-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.645182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9743941
• LogD (pH = 7.4): -0.60642797
• Log P: 1.3798519
• 摩尔折射率: 111.9344 cm^3
• 极化性: 42.239178 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.64
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4