N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 468302
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H31N5O2/c1-19-17-20(2)30-25(29-19)10-14-28-26(32)21-6-8-23(9-7-21)33-24-11-15-31(16-12-24)18-22-5-3-4-13-27-22/h3-9,13,17,24H,10-12,14-16,18H2,1-2H3,(H,28,32)
• InChIKey: JOHGMVVQRZXPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.058178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66869897
• LogD (pH = 7.4): 2.1364274
• Log P: 2.3337052
• 摩尔折射率: 128.5509 cm^3
• 极化性: 49.38996 Å^3
• 极化表面积: 80.24 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: 2.05
• LOG S: -5.92
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8