1-(6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 544113
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(ccn1)CCC)CN1CCN(c2ncc(C(=O)C)cc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C18H25N5O/c1-3-7-22-8-6-19-18(22)14-21-9-11-23(12-10-21)17-5-4-16(13-20-17)15(2)24/h4-6,8,13H,3,7,9-12,14H2,1-2H3
• InChIKey: GZKLUAWOHJKEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-(6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.073154
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0193439
• LogD (pH = 7.4): 1.6249821
• Log P: 1.6450179
• 摩尔折射率: 96.1598 cm^3
• 极化性: 36.160175 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: 1.11
• LOG S: -1.52
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6