N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 508232
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c23-16(9-14-10-19-18(25)21-17(14)24)20-15-7-4-8-22(12-15)11-13-5-2-1-3-6-13/h10,13,15H,1-9,11-12H2,(H,20,23)(H2,19,21,24,25)
• InChIKey: VHSUWWVDCJGGPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.844566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6627312
• LogD (pH = 7.4): -1.2710942
• Log P: 0.1078346
• 摩尔折射率: 94.287 cm^3
• 极化性: 36.63832 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5