methyl 4-oxo-4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]butanoate

• ChemBase编号: 486149
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC(=O)OC)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-26-20(25)10-9-19(24)23-11-5-8-18(16-23)22-14-12-21(13-15-22)17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: FSDALBPIRMMYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]butanoate
• IUPAC传统名: methyl 4-oxo-4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]butanoate
• 别名: methyl 4-oxo-4-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]butanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6288946
• LogD (pH = 7.4): 1.0925264
• Log P: 1.6102694
• 摩尔折射率: 101.7006 cm^3
• 极化性: 39.296474 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: 1.77
• LOG S: -2.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5