1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 504512
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C(=O)CCc2cnccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C24H32N4O2/c1-30-23-9-3-2-8-22(23)27-16-14-26(15-17-27)21-7-5-13-28(19-21)24(29)11-10-20-6-4-12-25-18-20/h2-4,6,8-9,12,18,21H,5,7,10-11,13-17,19H2,1H3
• InChIKey: GOWDQODSWVRJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 1-(2-methoxyphenyl)-4-{1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51905483
• LogD (pH = 7.4): 2.2210038
• Log P: 2.5430775
• 摩尔折射率: 119.6674 cm^3
• 极化性: 46.059174 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5