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

• ChemBase编号: 844680
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c25-18(9-13-24-14-10-19(26)22-20(24)27)21-17-7-4-11-23(15-17)12-8-16-5-2-1-3-6-16/h1-3,5-6,10,14,17H,4,7-9,11-13,15H2,(H,21,25)(H,22,26,27)
• InChIKey: RFENLQLUUVSENC-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-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.099737085
• Log P: 0.8189297
• 摩尔折射率: 102.9668 cm^3
• 极化性: 39.49855 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.783209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8538445

Provided by Chembridge

• Log P: 1.45
• LOG S: -2.75
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2