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

• ChemBase编号: 768958
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1cnc(nc1)C
• InChI: InChI=1S/C25H28N4O2/c1-18-26-15-19(16-27-18)17-29-11-9-20(10-12-29)25(30)28-23-7-3-5-21(13-23)22-6-4-8-24(14-22)31-2/h3-8,13-16,20H,9-12,17H2,1-2H3,(H,28,30)
• InChIKey: VBRNCELLFSCITA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2602794
• LogD (pH = 7.4): 2.985365
• Log P: 3.4957318
• 摩尔折射率: 124.148 cm^3
• 极化性: 48.269367 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.91
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5