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

• ChemBase编号: 606149
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-18(12-14-4-2-1-3-5-14)15-8-10-24(11-9-15)21(27)17-13-22-19(16-6-7-16)23-20(17)26/h1-5,13,15-16,18,25H,6-12H2,(H,22,23,26)
• InChIKey: DFCRFSJRKFBSCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.94719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3497872
• LogD (pH = 7.4): 1.3391812
• Log P: 1.3499266
• 摩尔折射率: 102.0189 cm^3
• 极化性: 39.21964 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.24
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5