1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 737869
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H29N5O/c1-17-3-2-4-19(15-17)25-13-11-24(12-14-25)16-20(27)26-9-5-18(6-10-26)21-22-7-8-23-21/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3,(H,22,23)
• InChIKey: KDXMZLFORLWMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-{2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4-(3-methylphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18369693
• LogD (pH = 7.4): 1.705637
• Log P: 1.8345203
• 摩尔折射率: 108.4698 cm^3
• 极化性: 41.175674 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4