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

• ChemBase编号: 756174
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H30N4O/c1-3-25-27-16-20(17-28-25)18-30-13-11-22(12-14-30)26(31)29-24-9-7-21(8-10-24)23-6-4-5-19(2)15-23/h4-10,15-17,22H,3,11-14,18H2,1-2H3,(H,29,31)
• InChIKey: NBDZHNJBZDLTEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.608798
• LogD (pH = 7.4): 4.332866
• Log P: 4.840593
• 摩尔折射率: 127.3529 cm^3
• 极化性: 49.389538 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5