1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 590385
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(C2CN(C(=O)CN(C3CCN(CC3)C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C19H33N5O/c1-4-23-13-9-20-19(23)16-6-5-10-24(14-16)18(25)15-22(3)17-7-11-21(2)12-8-17/h9,13,16-17H,4-8,10-12,14-15H2,1-3H3
• InChIKey: MFYTYQAGJGNTOD-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(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• 别名: N-{2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.633838
• LogD (pH = 7.4): -1.62595
• Log P: 0.3460568
• 摩尔折射率: 101.8224 cm^3
• 极化性: 39.328854 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 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: -2.61
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5