1-(6-{4-[(4-methylphenyl)methyl]piperazin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 365054
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(c2ncc(C(=O)C)cc2)CCN(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H23N3O/c1-15-3-5-17(6-4-15)14-21-9-11-22(12-10-21)19-8-7-18(13-20-19)16(2)23/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: FWBNPJHBOISCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(4-methylphenyl)methyl]piperazin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{4-[(4-methylphenyl)methyl]piperazin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-{6-[4-(4-methylbenzyl)piperazin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 16.073154
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6076763
• LogD (pH = 7.4): 2.9624608
• Log P: 3.1007364
• 摩尔折射率: 94.7499 cm^3
• 极化性: 35.678555 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4