N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 594461
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C25H31N5O2/c1-3-30-17-14-27-24(30)19-28(2)25(31)20-7-9-22(10-8-20)32-23-11-15-29(16-12-23)18-21-6-4-5-13-26-21/h4-10,13-14,17,23H,3,11-12,15-16,18-19H2,1-2H3
• InChIKey: MQWOHUJPWHTIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20751972
• LogD (pH = 7.4): 1.7747072
• Log P: 1.9882993
• 摩尔折射率: 125.3173 cm^3
• 极化性: 48.066814 Å^3
• 极化表面积: 63.49 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: 1.74
• LOG S: -3.83
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7