N-(3-ethylphenyl)-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanamide

• ChemBase编号: 752212
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC2CCN(CC2)C)CCN(CCC(=O)Nc2cc(ccc2)CC)CC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCN1CCN(CC1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H36N4O/c1-3-19-5-4-6-21(17-19)23-22(27)9-12-25-13-15-26(16-14-25)18-20-7-10-24(2)11-8-20/h4-6,17,20H,3,7-16,18H2,1-2H3,(H,23,27)
• InChIKey: XSGRQIPARAZTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanamide
• IUPAC传统名: N-(3-ethylphenyl)-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanamide
• 别名: N-(3-ethylphenyl)-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.146482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7058752
• LogD (pH = 7.4): -0.66614956
• Log P: 2.631984
• 摩尔折射率: 115.0108 cm^3
• 极化性: 44.05504 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.7
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7