2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N-methylbenzamide

• ChemBase编号: 830107
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(C(=O)N(Cc2n(ccn2)CC)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1nccn1CC)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H32N4O4/c1-4-27-14-11-25-22(27)16-26(2)24(30)20-15-19(31-3)7-8-21(20)32-18-9-12-28(13-10-18)23(29)17-5-6-17/h7-8,11,14-15,17-18H,4-6,9-10,12-13,16H2,1-3H3
• InChIKey: PMXWRLCYQRDFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N-methylbenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethylimidazol-2-yl)methyl]-5-methoxy-N-methylbenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7147604
• LogD (pH = 7.4): 1.2323884
• Log P: 1.249046
• 摩尔折射率: 121.5174 cm^3
• 极化性: 46.40051 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -3.5
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6