N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 348745
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O3/c19-14-5-3-12(4-6-14)10-23-7-1-2-15(11-23)21-16(24)8-13-9-20-18(26)22-17(13)25/h3-6,9,15H,1-2,7-8,10-11H2,(H,21,24)(H2,20,22,25,26)
• InChIKey: LMIVIEZWTULUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.31
• LOG S: -3.07
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.8669901
• LogD (pH = 7.4): 0.65464085
• Log P: 0.89404666
• 摩尔折射率: 97.9594 cm^3
• 极化性: 37.79934 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.675341
• 质子受体: 4
• 质子供体: 3