2-[(4-benzylpiperidin-1-yl)methyl]-4-(3,6-dimethylpyrazin-2-yl)phenol

• ChemBase编号: 392315
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CCC(Cc3ccccc3)CC2)c(cc1)O
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c(c1)CN1CCC(CC1)Cc1ccccc1)O)C
• InChI: InChI=1S/C25H29N3O/c1-18-16-26-19(2)25(27-18)22-8-9-24(29)23(15-22)17-28-12-10-21(11-13-28)14-20-6-4-3-5-7-20/h3-9,15-16,21,29H,10-14,17H2,1-2H3
• InChIKey: CNOUIOUNIRERJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperidin-1-yl)methyl]-4-(3,6-dimethylpyrazin-2-yl)phenol
• IUPAC传统名: 2-[(4-benzylpiperidin-1-yl)methyl]-4-(3,6-dimethylpyrazin-2-yl)phenol
• 别名: 2-[(4-benzyl-1-piperidinyl)methyl]-4-(3,6-dimethyl-2-pyrazinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.5011306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.086571
• LogD (pH = 7.4): 2.5236657
• Log P: 2.8445778
• 摩尔折射率: 117.6016 cm^3
• 极化性: 46.90354 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.02
• LOG S: -5.61
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5