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

• ChemBase编号: 430649
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1nc(cn1CC1CCN(Cc2cscc2)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C15H22N6OS/c16-15(22)17-7-14-10-21(19-18-14)9-12-1-4-20(5-2-12)8-13-3-6-23-11-13/h3,6,10-12H,1-2,4-5,7-9H2,(H3,16,17,22)
• InChIKey: CFNZHVFQNMHNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.334586
• LogD (pH = 7.4): -0.6354744
• Log P: 0.7050934
• 摩尔折射率: 101.3776 cm^3
• 极化性: 34.179157 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.1
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6