1-(2-methoxyphenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 542921
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3nc(ccc3)C)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H32N4O/c1-19-7-5-8-20(24-19)17-25-12-6-9-21(18-25)26-13-15-27(16-14-26)22-10-3-4-11-23(22)28-2/h3-5,7-8,10-11,21H,6,9,12-18H2,1-2H3
• InChIKey: LDNJGZQYQAWEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(2-methoxyphenyl)-4-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18404274
• LogD (pH = 7.4): 2.0208025
• Log P: 2.9745898
• 摩尔折射率: 114.7552 cm^3
• 极化性: 44.47679 Å^3
• 极化表面积: 31.84 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: 0
• Log P: 2.79
• LOG S: -2.67
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4