3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 497115
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C22H32N4O2/c1-4-26-13-11-23-21(26)16-25-12-5-6-18(15-25)7-10-22(27)24-20-9-8-19(28-3)14-17(20)2/h8-9,11,13-14,18H,4-7,10,12,15-16H2,1-3H3,(H,24,27)
• InChIKey: RXMNQJOYYBUXTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2100799
• LogD (pH = 7.4): 2.7143016
• Log P: 3.0241096
• 摩尔折射率: 113.7905 cm^3
• 极化性: 43.187088 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.45
• LOG S: -4.18
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6