N-(2-{4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenoxy}ethyl)acetamide

• ChemBase编号: 664670
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C2CN(C(=O)c3ccc(cc3)OCCNC(=O)C)CCC2)n(ccn1)C
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H26N4O3/c1-15(25)21-10-13-27-18-7-5-16(6-8-18)20(26)24-11-3-4-17(14-24)19-22-9-12-23(19)2/h5-9,12,17H,3-4,10-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: GJUYDEZTVWEMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenoxy}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenoxy}ethyl)acetamide
• 别名: N-[2-(4-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.987034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10692808
• LogD (pH = 7.4): 0.7585257
• Log P: 0.78931016
• 摩尔折射率: 102.721 cm^3
• 极化性: 39.077164 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6