3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 385469
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H23FN4O3/c20-16-6-2-1-4-14(16)12-23-9-3-5-15(13-23)21-17(25)7-10-24-11-8-18(26)22-19(24)27/h1-2,4,6,8,11,15H,3,5,7,9-10,12-13H2,(H,21,25)(H,22,26,27)
• InChIKey: MMBWDOBNXRJTRZ-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-fluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.76344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92254823
• LogD (pH = 7.4): 0.6067875
• Log P: 0.85149866
• 摩尔折射率: 98.4282 cm^3
• 极化性: 37.444614 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.26
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6