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

• ChemBase编号: 686483
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C21H25N3O2/c1-14-4-3-5-18(12-14)26-17-8-10-24(11-9-17)21(25)19-13-22-20(16-6-7-16)23-15(19)2/h3-5,12-13,16-17H,6-11H2,1-2H3
• InChIKey: SFOFXVKBPAGIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-4-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): 2.8511453
• LogD (pH = 7.4): 2.851239
• Log P: 2.8512402
• 摩尔折射率: 101.2346 cm^3
• 极化性: 38.37278 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4