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

• ChemBase编号: 679508
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCNC(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-24-15-12-22-20(24)17-9-13-25(14-10-17)19(26)8-11-23-21(27)18-6-4-16(2)5-7-18/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: KVSZJMJKISNKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC传统名: N-{3-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• 别名: N-{3-[4-(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): 1.0886633
• LogD (pH = 7.4): 1.7403691
• Log P: 1.77117
• 摩尔折射率: 106.3109 cm^3
• 极化性: 40.14902 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: 1.81
• LOG S: -3.43
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6