3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 713276
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H28N4O3/c26-19(10-14-25-15-11-20(27)23-21(25)28)22-18-9-5-13-24(16-18)12-4-8-17-6-2-1-3-7-17/h1-3,6-7,11,15,18H,4-5,8-10,12-14,16H2,(H,22,26)(H,23,27,28)
• InChIKey: GIXUAIZYSVJXIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7955675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5597097
• LogD (pH = 7.4): 0.15328145
• Log P: 1.2082205
• 摩尔折射率: 107.5678 cm^3
• 极化性: 41.33753 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.14
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 8