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

• ChemBase编号: 579270
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)Cn1cncc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cn1cncc1)C
• InChI: InChI=1S/C21H30N4O2/c1-23(21(26)16-25-13-10-22-17-25)14-19-4-3-11-24(15-19)12-9-18-5-7-20(27-2)8-6-18/h5-8,10,13,17,19H,3-4,9,11-12,14-16H2,1-2H3
• InChIKey: QQHWUUUNRDVLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.206639
• LogD (pH = 7.4): -0.21811208
• Log P: 1.5812713
• 摩尔折射率: 107.6108 cm^3
• 极化性: 41.4381 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.22
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7