3-(2-ethyl-1H-imidazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 647523
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H27N5O/c1-3-18-21-8-10-23(18)9-6-19(25)24-13-11-22(12-14-24)15-17-16(2)5-4-7-20-17/h4-5,7-8,10H,3,6,9,11-15H2,1-2H3
• InChIKey: NSTCEJFXSWLQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35935736
• LogD (pH = 7.4): 0.9945822
• Log P: 1.2062715
• 摩尔折射率: 98.4015 cm^3
• 极化性: 37.943142 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: 0.62
• LOG S: -0.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6