N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 847722
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(=O)n(CC(=O)N(CC2CCN(Cc3ccccc3)CC2)C)cccn1
• Canonical SMILES: CN(C(=O)Cn1cccnc1=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-22(19(25)16-24-11-5-10-21-20(24)26)14-18-8-12-23(13-9-18)15-17-6-3-2-4-7-17/h2-7,10-11,18H,8-9,12-16H2,1H3
• InChIKey: URHWTUQAYWVUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(2-oxo-1(2H)-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.268507
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.287247
• LogD (pH = 7.4): -0.68822277
• Log P: 0.9075424
• 摩尔折射率: 102.5574 cm^3
• 极化性: 39.079075 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.75
• LOG S: -2.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6