N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 492303
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(C(=O)N(Cc2n(ccn2)CC)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C26H33N5O2/c1-4-31-16-13-28-25(31)19-29(3)26(32)23-17-20(2)5-6-24(23)33-22-9-14-30(15-10-22)18-21-7-11-27-12-8-21/h5-8,11-13,16-17,22H,4,9-10,14-15,18-19H2,1-3H3
• InChIKey: YOUIVODOFJTIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-2-{[1-(4-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): -0.5564358
• LogD (pH = 7.4): 1.7235541
• Log P: 2.4202487
• 摩尔折射率: 130.8807 cm^3
• 极化性: 49.832638 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: 2.24
• LOG S: -3.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7