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

• ChemBase编号: 380091
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1nc(cn1CC1CCN(C2CCOCC2)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C15H26N6O2/c16-15(22)17-9-13-11-21(19-18-13)10-12-1-5-20(6-2-12)14-3-7-23-8-4-14/h11-12,14H,1-10H2,(H3,16,17,22)
• InChIKey: VAEWQVSPWPRTGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.281187
• LogD (pH = 7.4): -3.2436569
• Log P: -0.8386356
• 摩尔折射率: 98.1347 cm^3
• 极化性: 33.27286 Å^3
• 极化表面积: 98.3 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: 2
• Log P: -1.89
• LOG S: -1.25
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 5