N-[(1-cycloheptylpiperidin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 720913
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1nn(cn1)CCC(=O)NCC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(CCn1cnnn1)NCC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H30N6O/c24-17(9-11-23-14-19-20-21-23)18-12-15-6-5-10-22(13-15)16-7-3-1-2-4-8-16/h14-16H,1-13H2,(H,18,24)
• InChIKey: QTDKPDXVKPAKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cycloheptylpiperidin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(1-cycloheptylpiperidin-3-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(1-cycloheptylpiperidin-3-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.730282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.22497
• LogD (pH = 7.4): -1.583041
• Log P: 1.257244
• 摩尔折射率: 106.823 cm^3
• 极化性: 36.148205 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6