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

• ChemBase编号: 450551
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C21H30N4O2/c1-3-25-14-11-22-20(25)16-24-12-9-17(10-13-24)7-8-21(26)23-18-5-4-6-19(15-18)27-2/h4-6,11,14-15,17H,3,7-10,12-13,16H2,1-2H3,(H,23,26)
• InChIKey: BOLJMPUHGMGIPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4093544
• LogD (pH = 7.4): 1.9982588
• Log P: 2.4327345
• 摩尔折射率: 108.8263 cm^3
• 极化性: 41.42249 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: 2.6
• LOG S: -3.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6