5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 342363
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)20-23-13-19(21(26)24-20)22(27)25-12-4-5-17(14-25)7-6-16-8-10-18(28-3)11-9-16/h8-11,13,15,17H,4-7,12,14H2,1-3H3,(H,23,24,26)
• InChIKey: DYHRRYILZKBSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.952295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0425608
• LogD (pH = 7.4): 3.032078
• Log P: 3.0426998
• 摩尔折射率: 108.6148 cm^3
• 极化性: 41.83974 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.6
• LOG S: -4.22
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6