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

• ChemBase编号: 383836
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C26H30N4O2/c1-3-25-27-16-19(17-28-25)18-30-13-11-20(12-14-30)26(31)29-24-10-5-4-9-23(24)21-7-6-8-22(15-21)32-2/h4-10,15-17,20H,3,11-14,18H2,1-2H3,(H,29,31)
• InChIKey: DBEMELUKTVAFGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9222883
• LogD (pH = 7.4): 3.6437123
• Log P: 4.1447015
• 摩尔折射率: 128.7749 cm^3
• 极化性: 50.116825 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5