1-(6-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 499768
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(cc(N2CCN(Cc3cc(ccc3)C)CC2)ncn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-17-3-2-4-18(13-17)15-24-9-11-26(12-10-24)21-14-20(22-16-23-21)25-7-5-19(27)6-8-25/h2-4,13-14,16,19,27H,5-12,15H2,1H3
• InChIKey: FURDCSUHKGTAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-{6-[4-(3-methylbenzyl)-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): -0.10807912
• LogD (pH = 7.4): 2.3324761
• Log P: 2.857812
• 摩尔折射率: 111.6347 cm^3
• 极化性: 41.268932 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: 2.15
• LOG S: -2.71
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4