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

• ChemBase编号: 338620
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(n(ccn1)CC)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H29N5O2/c1-2-29-16-13-26-23(29)17-27-24(30)19-6-8-21(9-7-19)31-22-10-14-28(15-11-22)18-20-5-3-4-12-25-20/h3-9,12-13,16,22H,2,10-11,14-15,17-18H2,1H3,(H,27,30)
• InChIKey: NIWFBILJTANYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43494338
• LogD (pH = 7.4): 1.5505849
• Log P: 1.7646232
• 摩尔折射率: 120.4206 cm^3
• 极化性: 46.225307 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.75
• LOG S: -4.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7