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

• ChemBase编号: 628709
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(n(ccn1)CC)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H29N5O2/c1-2-29-16-13-26-23(29)18-28-14-9-22(10-15-28)31-21-5-3-20(4-6-21)24(30)27-17-19-7-11-25-12-8-19/h3-8,11-13,16,22H,2,9-10,14-15,17-18H2,1H3,(H,27,30)
• InChIKey: GSQITKBHVQXVOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26724377
• LogD (pH = 7.4): 1.5647944
• Log P: 1.6831512
• 摩尔折射率: 120.9428 cm^3
• 极化性: 46.22422 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: -4.79
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7