4-[(6-methoxypyridin-3-yl)methyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 632974
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(CN(Cc2cnc(cc2)OC)CC1)c1ccccc1)C
• Canonical SMILES: COc1ccc(cn1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O/c1-20-10-11-21(13-15-8-9-18(22-2)19-12-15)14-17(20)16-6-4-3-5-7-16/h3-9,12,17H,10-11,13-14H2,1-2H3
• InChIKey: VXTXHRVTNMKRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxypyridin-3-yl)methyl]-1-methyl-2-phenylpiperazine
• IUPAC传统名: 4-[(6-methoxypyridin-3-yl)methyl]-1-methyl-2-phenylpiperazine
• 别名: 4-[(6-methoxypyridin-3-yl)methyl]-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09570061
• LogD (pH = 7.4): 1.8700184
• Log P: 2.7651162
• 摩尔折射率: 89.5534 cm^3
• 极化性: 34.936993 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 1.62
• LOG S: -1.75
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4