2-cyclopropyl-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 569804
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H23N3O3/c1-25-17-4-2-3-5-18(17)26-16-8-10-23(11-9-16)20(24)15-12-21-19(22-13-15)14-6-7-14/h2-5,12-14,16H,6-11H2,1H3
• InChIKey: MIDXCAFNLJNUAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9546144
• LogD (pH = 7.4): 1.9546211
• Log P: 1.9546212
• 摩尔折射率: 98.0651 cm^3
• 极化性: 37.376114 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.71
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5