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

• ChemBase编号: 604340
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)CCN2CCOCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCN1CCOCC1
• InChI: InChI=1S/C23H36N4O2/c1-20-5-2-3-7-22(20)26-13-11-25(12-14-26)21-6-4-9-27(19-21)23(28)8-10-24-15-17-29-18-16-24/h2-3,5,7,21H,4,6,8-19H2,1H3
• InChIKey: QKJHUDCEHICQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7734482
• LogD (pH = 7.4): 1.3875189
• Log P: 2.062945
• 摩尔折射率: 118.2823 cm^3
• 极化性: 45.46672 Å^3
• 极化表面积: 39.26 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: 2.13
• LOG S: -1.15
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5