5-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 534355
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1Cl)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H20ClN3O3/c1-12-20-11-13(18(24)21-12)10-17(23)22-8-6-14(7-9-22)25-16-5-3-2-4-15(16)19/h2-5,11,14H,6-10H2,1H3,(H,20,21,24)
• InChIKey: IYLMEUIGWVERFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(2-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9073617
• LogD (pH = 7.4): 0.9018797
• Log P: 0.90745884
• 摩尔折射率: 94.3778 cm^3
• 极化性: 36.481922 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: 2.04
• LOG S: -3.58
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4