2-ethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 723982
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)NCC2CCN(CCc3ccccc3)CC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-20-22-15-19(16-23-20)21(26)24-14-18-9-12-25(13-10-18)11-8-17-6-4-3-5-7-17/h3-7,15-16,18H,2,8-14H2,1H3,(H,24,26)
• InChIKey: QKXWBKYQIQEGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.199326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7398898
• LogD (pH = 7.4): 0.7655352
• Log P: 2.6795404
• 摩尔折射率: 105.5854 cm^3
• 极化性: 40.03201 Å^3
• 极化表面积: 58.12 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: 2.48
• LOG S: -3.89
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7