methyl 3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 425408
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2cc(C(=O)OC)ccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-20(23)18-6-4-5-17(15-18)16-22-9-3-2-7-19(22)8-10-21-11-13-25-14-12-21/h4-6,15,19H,2-3,7-14,16H2,1H3
• InChIKey: RHEDOLXEHDODDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 3-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1827198
• LogD (pH = 7.4): 1.0306898
• Log P: 2.6883566
• 摩尔折射率: 100.3972 cm^3
• 极化性: 39.129276 Å^3
• 极化表面积: 42.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.8
• 极化表面积: 42.01 Å^2