4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 679720
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CCn2cncc2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CCn1cncc1)C)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-24(14-15-25-13-10-23-16-25)21(27)17-4-6-19(7-5-17)29-20-8-11-26(12-9-20)22(28)18-2-3-18/h4-7,10,13,16,18,20H,2-3,8-9,11-12,14-15H2,1H3
• InChIKey: DEPYIUJLBSACCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(imidazol-1-yl)ethyl]-N-methylbenzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5222755
• LogD (pH = 7.4): 0.9866133
• Log P: 1.0539906
• 摩尔折射率: 110.455 cm^3
• 极化性: 42.10892 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.44
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7