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

• ChemBase编号: 340386
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: n1c(c(nc(c1C)C)C)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C27H32N4O2/c1-18-19(2)29-26(20(3)28-18)17-31-14-12-21(13-15-31)27(32)30-25-11-6-5-10-24(25)22-8-7-9-23(16-22)33-4/h5-11,16,21H,12-15,17H2,1-4H3,(H,30,32)
• InChIKey: ZXYTUGTVJNFQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methoxy-2-biphenylyl)-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-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): 1.141589
• LogD (pH = 7.4): 2.6925156
• Log P: 2.9518468
• 摩尔折射率: 131.7978 cm^3
• 极化性: 51.80315 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: 2.76
• LOG S: -5.28
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5