N-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase编号: 591632
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C2CN(C(=O)CCNC(=O)c3ccc(cc3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-24-14-12-22-20(24)18-5-4-13-25(15-18)19(26)10-11-23-21(27)17-8-6-16(2)7-9-17/h6-9,12,14,18H,3-5,10-11,13,15H2,1-2H3,(H,23,27)
• InChIKey: DLYOIHFOMUZTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC传统名: N-{3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• 别名: N-{3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2582563
• LogD (pH = 7.4): 1.8980259
• Log P: 1.9270775
• 摩尔折射率: 106.1569 cm^3
• 极化性: 40.14893 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6