2-{[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 320640
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H21N3O3/c1-13-4-5-17-16(12-13)14(2)18(26-17)19(24)23-10-6-15(7-11-23)25-20-21-8-3-9-22-20/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3
• InChIKey: HWABYGMXBBTJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC传统名: 2-{[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}pyrimidine
• 别名: 2-({1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.784682
• LogD (pH = 7.4): 2.7846923
• Log P: 2.7846925
• 摩尔折射率: 98.3253 cm^3
• 极化性: 38.041805 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3