4-methyl-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 739822
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C18H21N3O2/c1-13-5-3-4-6-17(13)23-15-7-9-21(10-8-15)18(22)16-11-19-12-20-14(16)2/h3-6,11-12,15H,7-10H2,1-2H3
• InChIKey: WVZSCTYUDYVIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-5-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6447084
• LogD (pH = 7.4): 1.6447303
• Log P: 1.6447307
• 摩尔折射率: 89.211 cm^3
• 极化性: 33.656654 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.78
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3