N-cycloheptyl-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 541791
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCCC2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C18H31N5O2/c1-25-14-17-13-23(21-20-17)12-15-8-10-22(11-9-15)18(24)19-16-6-4-2-3-5-7-16/h13,15-16H,2-12,14H2,1H3,(H,19,24)
• InChIKey: IDCPTFNCHTWQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-cycloheptyl-4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-cycloheptyl-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.016444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8257478
• LogD (pH = 7.4): 1.8257495
• Log P: 1.8257496
• 摩尔折射率: 108.0922 cm^3
• 极化性: 37.244286 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.92
• LOG S: -3.38
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5