1-[6-(methoxymethyl)pyrimidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 519406
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CCC(C(=O)NCCc3ccccc3)CC2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-26-14-18-13-19(23-15-22-18)24-11-8-17(9-12-24)20(25)21-10-7-16-5-3-2-4-6-16/h2-6,13,15,17H,7-12,14H2,1H3,(H,21,25)
• InChIKey: YILFQRSFPMRLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(methoxymethyl)pyrimidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[6-(methoxymethyl)pyrimidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-[6-(methoxymethyl)pyrimidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.323522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.199769
• LogD (pH = 7.4): 2.2123017
• Log P: 2.2124639
• 摩尔折射率: 102.9777 cm^3
• 极化性: 38.85066 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7