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

• ChemBase编号: 709653
• 分子式: C15H26N6OS
• 平均质量: 338.47154
• 单一同位素质量: 338.18888048
• SMILES: n1nc(cn1CC1CN(C2CCSCC2)CCC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C15H26N6OS/c16-15(22)17-8-13-11-21(19-18-13)10-12-2-1-5-20(9-12)14-3-6-23-7-4-14/h11-12,14H,1-10H2,(H3,16,17,22)
• InChIKey: BMSRNCYDQILIPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.645993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3688517
• LogD (pH = 7.4): -2.4891636
• Log P: 0.094395265
• 摩尔折射率: 104.0135 cm^3
• 极化性: 35.617153 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.26
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5