(3-benzyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 698670
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(ncc(CN2CC(Cc3ccccc3)(CO)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-20-8-5-6-11-23(20)24-26-15-22(16-27-24)17-28-13-7-12-25(18-28,19-29)14-21-9-3-2-4-10-21/h2-6,8-11,15-16,29H,7,12-14,17-19H2,1H3
• InChIKey: HYVQXLWMLVANDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-benzyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-benzyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol
• 别名: (3-benzyl-1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9298208
• LogD (pH = 7.4): 3.7176588
• Log P: 4.7569647
• 摩尔折射率: 129.1997 cm^3
• 极化性: 46.30236 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.41
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6