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

• ChemBase编号: 459100
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)20-23-13-19(21(26)24-20)22(27)25-12-6-8-17(14-25)10-11-18-9-5-4-7-16(18)3/h4-5,7,9,13,15,17H,6,8,10-12,14H2,1-3H3,(H,23,24,26)
• InChIKey: TUUPPSGSXSXGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.952295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7136533
• LogD (pH = 7.4): 3.7031705
• Log P: 3.7137923
• 摩尔折射率: 107.1928 cm^3
• 极化性: 41.084244 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.57
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5