3-({4-[(carbamoylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-N-cycloheptylpiperidine-1-carboxamide

• ChemBase编号: 622336
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: n1nc(cn1CC1CN(C(=O)NC2CCCCCC2)CCC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCCN(C1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C18H31N7O2/c19-17(26)20-10-16-13-25(23-22-16)12-14-6-5-9-24(11-14)18(27)21-15-7-3-1-2-4-8-15/h13-15H,1-12H2,(H,21,27)(H3,19,20,26)
• InChIKey: IJMASPGEEOTLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(carbamoylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-N-cycloheptylpiperidine-1-carboxamide
• IUPAC传统名: 3-({4-[(carbamoylamino)methyl]-1,2,3-triazol-1-yl}methyl)-N-cycloheptylpiperidine-1-carboxamide
• 别名: 3-[(4-{[(aminocarbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)methyl]-N-cycloheptylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.456558
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6025959
• LogD (pH = 7.4): 0.602599
• Log P: 0.6025991
• 摩尔折射率: 113.0202 cm^3
• 极化性: 39.01242 Å^3
• 极化表面积: 118.17 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: 3
• Log P: 0.73
• LOG S: -2.58
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 5