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

• ChemBase编号: 699559
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C26H30N4O2/c1-3-25-27-15-19(16-28-25)17-30-14-6-7-21(18-30)26(31)29-24-9-5-4-8-23(24)20-10-12-22(32-2)13-11-20/h4-5,8-13,15-16,21H,3,6-7,14,17-18H2,1-2H3,(H,29,31)
• InChIKey: FUAGNFNQZFYFBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 50.113976 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.338063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7802166
• LogD (pH = 7.4): 3.5595016
• Log P: 4.2906413
• 摩尔折射率: 128.6209 cm^3

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.92