1-(4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 464418
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-19-4-2-18(3-5-19)20(24)6-7-21(25)23-10-8-17(9-11-23)16-22-12-14-27-15-13-22/h2-5,17H,6-16H2,1H3
• InChIKey: JUTQPDXYLBSOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-methoxyphenyl)-4-[4-(4-morpholinylmethyl)-1-piperidinyl]-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.146942
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.564429
• LogD (pH = 7.4): 0.9067844
• Log P: 1.1074008
• 摩尔折射率: 104.7765 cm^3
• 极化性: 40.655205 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7