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

• ChemBase编号: 491761
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-14-10-23(19(26)21-18(14)25)13-17(24)20-16-8-5-9-22(12-16)11-15-6-3-2-4-7-15/h10,15-16H,2-9,11-13H2,1H3,(H,20,24)(H,21,25,26)
• InChIKey: LJPLXOIEWHHTOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0657043
• LogD (pH = 7.4): -0.6336661
• Log P: 0.8838566
• 摩尔折射率: 99.0019 cm^3
• 极化性: 38.473663 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.67
• LOG S: -3.27
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5