3-[4-(3-methylphenyl)piperazin-1-yl]-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}propan-1-one

• ChemBase编号: 326697
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CCC2(OCC2)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C21H31N3O2/c1-18-3-2-4-19(17-18)23-14-12-22(13-15-23)9-5-20(25)24-10-6-21(7-11-24)8-16-26-21/h2-4,17H,5-16H2,1H3
• InChIKey: YRVNOCYGWTXPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}propan-1-one
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}propan-1-one
• 别名: 7-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-1-oxa-7-azaspiro[3.5]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0081995
• LogD (pH = 7.4): 0.76470757
• Log P: 1.5706258
• 摩尔折射率: 105.239 cm^3
• 极化性: 40.255417 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4