2-(cyclopent-2-en-1-yl)-1-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 363628
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2C=CCC2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)CC1CCC=C1
• InChI: InChI=1S/C17H27N5O/c1-18-11-16-13-22(20-19-16)12-15-6-8-21(9-7-15)17(23)10-14-4-2-3-5-14/h2,4,13-15,18H,3,5-12H2,1H3
• InChIKey: KOUXESZMIKGCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-1-[4-({4-[(methylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[1-(2-cyclopenten-1-ylacetyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6002159
• LogD (pH = 7.4): 0.134022
• Log P: 0.8699653
• 摩尔折射率: 102.8774 cm^3
• 极化性: 34.8378 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.28
• LOG S: -2.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6