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

• ChemBase编号: 608776
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(=O)CCN2CCOCC2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C23H36N4O3/c1-29-22-7-3-2-6-21(22)26-13-11-25(12-14-26)20-5-4-9-27(19-20)23(28)8-10-24-15-17-30-18-16-24/h2-3,6-7,20H,4-5,8-19H2,1H3
• InChIKey: SPZVWSLNYPQQJF-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-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.180084
• LogD (pH = 7.4): 0.8824671
• Log P: 1.3918521
• 摩尔折射率: 119.7043 cm^3
• 极化性: 46.22103 Å^3
• 极化表面积: 48.49 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -0.35
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5