2-(1H-imidazol-4-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 334272
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(Cc1nc[nH]c1)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1c[nH]cn1)C
• InChI: InChI=1S/C21H30N4O2/c1-24(21(26)12-19-13-22-16-23-19)14-18-4-3-10-25(15-18)11-9-17-5-7-20(27-2)8-6-17/h5-8,13,16,18H,3-4,9-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: JPXXYISOJGKUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(1H-imidazol-4-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(1H-imidazol-4-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.998782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.077704
• LogD (pH = 7.4): 0.12641425
• Log P: 1.9032106
• 摩尔折射率: 107.5651 cm^3
• 极化性: 41.43736 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8