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

• ChemBase编号: 741604
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-18(12-16-13-21-20(27)23-19(16)26)22-17-9-5-11-24(14-17)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,13,17H,4-5,8-12,14H2,(H,22,25)(H2,21,23,26,27)
• InChIKey: RXHGCISYOOTBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7172165
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9988962
• LogD (pH = 7.4): -0.29442888
• Log P: 0.7656395
• 摩尔折射率: 102.5106 cm^3
• 极化性: 39.499302 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7