{4-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}methanol

• ChemBase编号: 615184
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c(nccn1)N(C)C)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nccnc1N(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-23(2)17-18(22-10-9-21-17)24-11-7-19(14-25,8-12-24)13-15-3-5-16(20)6-4-15/h3-6,9-10,25H,7-8,11-14H2,1-2H3
• InChIKey: ZUTPYQLTIMAMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}methanol
• 别名: {4-(4-chlorobenzyl)-1-[3-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2813866
• LogD (pH = 7.4): 3.2819748
• Log P: 3.2819822
• 摩尔折射率: 103.6696 cm^3
• 极化性: 38.660854 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.97
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5