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

• ChemBase编号: 765206
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCc2ccc(cc2)C)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H32N2O2/c1-18-5-7-19(8-6-18)9-10-21(24)23-12-3-2-4-20(23)11-13-22-14-16-25-17-15-22/h5-8,20H,2-4,9-17H2,1H3
• InChIKey: MNJKQHUFMZORJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3635169
• LogD (pH = 7.4): 2.7995064
• Log P: 2.9796307
• 摩尔折射率: 102.3946 cm^3
• 极化性: 39.848663 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6