methyl 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 719418
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1(C(=O)CCC(=O)OC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H28ClN3O3/c1-27-20(26)8-7-19(25)24-9-3-6-18(15-24)23-12-10-22(11-13-23)17-5-2-4-16(21)14-17/h2,4-5,14,18H,3,6-13,15H2,1H3
• InChIKey: NEEIFCBHHZAUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09139656
• LogD (pH = 7.4): 1.778296
• Log P: 2.2143142
• 摩尔折射率: 106.5054 cm^3
• 极化性: 41.18331 Å^3
• 极化表面积: 53.09 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: 2.65
• LOG S: -3.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5