1-{6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 572700
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H29N5O/c1-16-5-3-4-6-19(16)25-11-12-26(17(2)14-25)21-13-20(22-15-23-21)24-9-7-18(27)8-10-24/h3-6,13,15,17-18,27H,7-12,14H2,1-2H3
• InChIKey: LASWNKPWLVTJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1533732
• LogD (pH = 7.4): 3.3328748
• Log P: 3.441034
• 摩尔折射率: 111.9394 cm^3
• 极化性: 40.884686 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3