4,6-dimethyl-2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 320016
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CCN(C(=O)c3ccc(cc3)C3CNCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C22H29N5O/c1-16-14-17(2)25-22(24-16)27-12-10-26(11-13-27)21(28)19-7-5-18(6-8-19)20-4-3-9-23-15-20/h5-8,14,20,23H,3-4,9-13,15H2,1-2H3
• InChIKey: FYFXZTVDZWJBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrimidine
• 别名: 4,6-dimethyl-2-[4-(4-piperidin-3-ylbenzoyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1192796
• LogD (pH = 7.4): -0.29714918
• Log P: 2.2105126
• 摩尔折射率: 112.6157 cm^3
• 极化性: 42.19406 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.33
• LOG S: -3.96
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3