N-(1-cycloheptylpiperidin-3-yl)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 641118
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H30N4O3/c24-17(9-12-22-13-10-18(25)21-19(22)26)20-15-6-5-11-23(14-15)16-7-3-1-2-4-8-16/h10,13,15-16H,1-9,11-12,14H2,(H,20,24)(H,21,25,26)
• InChIKey: UMEUWQHLXDEGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.973063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1667364
• LogD (pH = 7.4): -0.9147081
• Log P: 0.66762567
• 摩尔折射率: 99.2144 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: 1.85
• LOG S: -2.76
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5