1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 563215
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N5O2/c1-2-23-26-14-18(15-27-23)17-29-13-4-3-7-22(29)24(30)28-19-8-10-20(11-9-19)31-21-6-5-12-25-16-21/h5-6,8-12,14-16,22H,2-4,7,13,17H2,1H3,(H,28,30)
• InChIKey: ZWIAZDOWFJKOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.69082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3459942
• LogD (pH = 7.4): 3.2999759
• Log P: 3.3417587
• 摩尔折射率: 120.8494 cm^3
• 极化性: 46.04952 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.07
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6