1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)butan-1-one

• ChemBase编号: 858241
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)C(N1CCOCC1)CC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1ccc(cc1)OC)N1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-3-19(21-12-14-25-15-13-21)20(23)22-10-8-18(9-11-22)26-17-6-4-16(24-2)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3
• InChIKey: PEBUGSOSUWLMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)butan-1-one
• 别名: 4-(1-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}propyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76915914
• LogD (pH = 7.4): 1.6387933
• Log P: 1.6758884
• 摩尔折射率: 100.2281 cm^3
• 极化性: 39.43801 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6