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

• ChemBase编号: 613091
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)Cc2cnccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O2/c1-29-22-9-3-2-8-21(22)26-14-12-25(13-15-26)20-7-5-11-27(18-20)23(28)16-19-6-4-10-24-17-19/h2-4,6,8-10,17,20H,5,7,11-16,18H2,1H3
• InChIKey: VTOIAYSTIOZQLN-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}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 1-(2-methoxyphenyl)-4-[1-(3-pyridinylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.106736824
• LogD (pH = 7.4): 1.7836848
• Log P: 2.0985088
• 摩尔折射率: 115.0664 cm^3
• 极化性: 44.215366 Å^3
• 极化表面积: 48.91 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: 2.76
• LOG S: -2.57
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4