1-[(3-chloropyridin-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 505435
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: N1(Cc2c(Cl)cncc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1ccncc1Cl
• InChI: InChI=1S/C18H22ClN3O/c1-14-12-22(16-3-5-17(23-2)6-4-16)10-9-21(14)13-15-7-8-20-11-18(15)19/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: PKGAYZSMHRKKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloropyridin-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[(3-chloropyridin-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(3-chloropyridin-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8801125
• LogD (pH = 7.4): 3.177735
• Log P: 3.2981584
• 摩尔折射率: 94.6792 cm^3
• 极化性: 36.40613 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.13
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4