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

• ChemBase编号: 594710
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(nc[nH]1)C)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1[nH]cnc1C)NCc1ccccn1
• InChI: InChI=1S/C23H27N5O2/c1-17-22(27-16-26-17)15-28-12-9-21(10-13-28)30-20-7-5-18(6-8-20)23(29)25-14-19-4-2-3-11-24-19/h2-8,11,16,21H,9-10,12-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: XEMCVIJKCWIBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.99718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1067636
• LogD (pH = 7.4): 0.68299615
• Log P: 1.162344
• 摩尔折射率: 115.9173 cm^3
• 极化性: 44.388416 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -4.65
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7