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

• ChemBase编号: 734534
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C23H30N4O3/c1-3-26-15-12-24-21(26)16-25(2)22(28)17-6-8-19(9-7-17)30-20-10-13-27(14-11-20)23(29)18-4-5-18/h6-9,12,15,18,20H,3-5,10-11,13-14,16H2,1-2H3
• InChIKey: UDMVCGBWBBPRIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8724315
• LogD (pH = 7.4): 1.3900597
• Log P: 1.4067172
• 摩尔折射率: 115.0542 cm^3
• 极化性: 43.865463 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: 0.4
• LOG S: -3.89
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6