2-methyl-5-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 748547
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-13-4-3-5-17(10-13)23-16-6-8-21(9-7-16)18(22)15-11-19-14(2)20-12-15/h3-5,10-12,16H,6-9H2,1-2H3
• InChIKey: NFCGSZGHMSZJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-methyl-5-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyrimidine
• 别名: 2-methyl-5-{[4-(3-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): 1.9352968
• LogD (pH = 7.4): 1.9353149
• Log P: 1.9353151
• 摩尔折射率: 89.2439 cm^3
• 极化性: 33.65664 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: 1.36
• LOG S: -2.63
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3