methyl 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 742490
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CCCC(=O)OC)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C22H33N3O4/c1-28-20-9-4-3-8-19(20)24-15-13-23(14-16-24)18-7-6-12-25(17-18)21(26)10-5-11-22(27)29-2/h3-4,8-9,18H,5-7,10-17H2,1-2H3
• InChIKey: XEZATQMSAGLIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.034944236
• LogD (pH = 7.4): 1.5764154
• Log P: 1.8971668
• 摩尔折射率: 112.7648 cm^3
• 极化性: 43.66342 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.66
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6