1-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 634223
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(N2CCN(Cc3cc(ccc3)C)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-17-4-2-5-18(14-17)15-24-10-12-25(13-11-24)21-22-8-7-20(23-21)26-9-3-6-19(27)16-26/h2,4-5,7-8,14,19,27H,3,6,9-13,15-16H2,1H3
• InChIKey: IDBKFAMXZCVSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-{2-[4-(3-methylbenzyl)-1-piperazinyl]-4-pyrimidinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91357195
• LogD (pH = 7.4): 2.9592316
• Log P: 3.3995433
• 摩尔折射率: 111.0464 cm^3
• 极化性: 41.273174 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.25
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4