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

• ChemBase编号: 722768
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3O3/c20-15-3-1-2-4-16(15)26-13-7-9-23(10-8-13)19(25)14-11-21-17(12-5-6-12)22-18(14)24/h1-4,11-13H,5-10H2,(H,21,22,24)
• InChIKey: ANVVUJZTBRXVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-2-cyclopropyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-2-cyclopropyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(2-chlorophenoxy)-1-piperidinyl]carbonyl}-2-cyclopropyl-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): 1.7544824
• LogD (pH = 7.4): 1.7438754
• Log P: 1.7546208
• 摩尔折射率: 97.2278 cm^3
• 极化性: 37.59794 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: 1.44
• LOG S: -3.15
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4