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

• ChemBase编号: 793013
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-20-18(14-22-19(23-20)17-8-9-17)21(26)24-12-10-16(11-13-24)7-6-15-4-2-1-3-5-15/h1-5,14,16-17H,6-13H2,(H,22,23,25)
• InChIKey: MDKUVMKJBPYLFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.94719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6585515
• LogD (pH = 7.4): 2.647946
• Log P: 2.6586914
• 摩尔折射率: 100.4264 cm^3
• 极化性: 38.5917 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: 2.12
• LOG S: -3.57
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5