N-(1-cycloheptylpiperidin-3-yl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 410888
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-13-16(18(25)22-19(26)20-13)11-17(24)21-14-7-6-10-23(12-14)15-8-4-2-3-5-9-15/h14-15H,2-12H2,1H3,(H,21,24)(H2,20,22,25,26)
• InChIKey: BXHDBRMXMHVOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.0993185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3904426
• LogD (pH = 7.4): -1.1622292
• Log P: 0.54173434
• 摩尔折射率: 99.9763 cm^3
• 极化性: 38.473663 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.94
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4