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

• ChemBase编号: 428548
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1n(cc(n1)CN(C1CCCCCC1)CC)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: CCN(C1CCCCCC1)Cc1nnn(c1)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C21H37N5O/c1-4-24(19-9-7-5-6-8-10-19)15-18-16-26(23-22-18)20-11-13-25(14-12-20)21(27)17(2)3/h16-17,19-20H,4-15H2,1-3H3
• InChIKey: AHGGDMUZJXEARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[cycloheptyl(ethyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(4-{[cycloheptyl(ethyl)amino]methyl}-1,2,3-triazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: N-ethyl-N-{[1-(1-isobutyrylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}cycloheptanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3509446
• LogD (pH = 7.4): 2.1161516
• Log P: 3.1409683
• 摩尔折射率: 120.6264 cm^3
• 极化性: 42.522106 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6