3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 369585
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CCn3cncc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCn1cncc1)C)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-24(13-14-25-12-9-23-16-25)21(27)18-3-2-4-20(15-18)29-19-7-10-26(11-8-19)22(28)17-5-6-17/h2-4,9,12,15-17,19H,5-8,10-11,13-14H2,1H3
• InChIKey: GNXYGNRDUULZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(imidazol-1-yl)ethyl]-N-methylbenzamide
• 别名: 3-{[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): 0.52227557
• LogD (pH = 7.4): 0.9866133
• Log P: 1.0539906
• 摩尔折射率: 110.455 cm^3
• 极化性: 42.109524 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: -3.4
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7