2-amino-1-[4-(4-{[cycloheptyl(ethyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 704357
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1n(cc(n1)CN(C1CCCCCC1)CC)C1CCN(C(=O)CN)CC1
• Canonical SMILES: CCN(C1CCCCCC1)Cc1nnn(c1)C1CCN(CC1)C(=O)CN
• InChI: InChI=1S/C19H34N6O/c1-2-23(17-7-5-3-4-6-8-17)14-16-15-25(22-21-16)18-9-11-24(12-10-18)19(26)13-20/h15,17-18H,2-14,20H2,1H3
• InChIKey: BGGQMOJVGUYRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[4-(4-{[cycloheptyl(ethyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[4-(4-{[cycloheptyl(ethyl)amino]methyl}-1,2,3-triazol-1-yl)piperidin-1-yl]ethanone
• 别名: ({1-[1-(aminoacetyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)cycloheptyl(ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.304635
• LogD (pH = 7.4): -0.8553452
• Log P: 0.9733165
• 摩尔折射率: 114.7847 cm^3
• 极化性: 40.367702 Å^3
• 极化表面积: 80.28 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: 0.84
• LOG S: -2.56
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6