2-cyclopropyl-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 611480
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O3/c1-13-2-6-15(7-3-13)26-16-8-10-23(11-9-16)20(25)17-12-21-18(14-4-5-14)22-19(17)24/h2-3,6-7,12,14,16H,4-5,8-11H2,1H3,(H,21,22,24)
• InChIKey: JNEKESLHJIBYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6638589
• LogD (pH = 7.4): 1.653252
• Log P: 1.6639975
• 摩尔折射率: 97.4642 cm^3
• 极化性: 37.43836 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.93
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4