N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 315331
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ccn1)C)C1CCN(CC(=O)NCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC(=O)CN2CCC(CC2)c2nccn2C)ccc1OC
• InChI: InChI=1S/C20H28N4O3/c1-23-11-8-21-20(23)16-6-9-24(10-7-16)14-19(25)22-13-15-4-5-17(26-2)18(12-15)27-3/h4-5,8,11-12,16H,6-7,9-10,13-14H2,1-3H3,(H,22,25)
• InChIKey: UWBALBDXLOCTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.0957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6550518
• LogD (pH = 7.4): 0.6188957
• Log P: 0.99198973
• 摩尔折射率: 104.419 cm^3
• 极化性: 40.198483 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.86
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7