2-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 507332
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CCC(CC2)CCCc2ccccc2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-15-21-14-18(19(24)22-15)20(25)23-12-10-17(11-13-23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,21,22,24)
• InChIKey: ACPGKNFAXBYQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-methyl-5-{[4-(3-phenylpropyl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3215966
• LogD (pH = 7.4): 4.3214803
• Log P: 4.3216023
• 摩尔折射率: 99.1015 cm^3
• 极化性: 37.26969 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.940718

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.9
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5