2-(4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 347838
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H29N5O3/c1-25-10-6-18(7-11-25)30-19-5-4-17(16-20(19)29-2)21(28)26-12-14-27(15-13-26)22-23-8-3-9-24-22/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3
• InChIKey: BMBGETZEUARLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3555557
• LogD (pH = 7.4): 0.40616825
• Log P: 1.4762173
• 摩尔折射率: 116.4662 cm^3
• 极化性: 43.798603 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.9
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4