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

• ChemBase编号: 840662
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CNC(=O)N)NC1CCCCCC1
• InChI: InChI=1S/C17H29N7O2/c18-16(25)19-11-14-12-24(22-21-14)15-7-9-23(10-8-15)17(26)20-13-5-3-1-2-4-6-13/h12-13,15H,1-11H2,(H,20,26)(H3,18,19,25)
• InChIKey: CJBDRWHUHYCSBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406367
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10043922
• LogD (pH = 7.4): 0.10044156
• Log P: 0.10044162
• 摩尔折射率: 108.301 cm^3
• 极化性: 37.180782 Å^3
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.25
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 4