1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 739654
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C2CN(C(=O)CN(Cc3cnccc3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-3-23-11-9-21-19(23)17-7-5-10-24(14-17)18(25)15-22(2)13-16-6-4-8-20-12-16/h4,6,8-9,11-12,17H,3,5,7,10,13-15H2,1-2H3
• InChIKey: HCFBDRPIKAKPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1002675
• LogD (pH = 7.4): 0.7119948
• Log P: 0.82605135
• 摩尔折射率: 98.827 cm^3
• 极化性: 38.01511 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: 1.03
• LOG S: -1.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6