4-(3-{[1-(piperidin-3-yl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 323513
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(CC2)C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCNC1)N1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c25-21(24-11-13-26-14-12-24)17-3-1-5-20(15-17)27-19-6-9-23(10-7-19)18-4-2-8-22-16-18/h1,3,5,15,18-19,22H,2,4,6-14,16H2
• InChIKey: SEMMXFLQKYVUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(piperidin-3-yl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(piperidin-3-yl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-[3-(morpholin-4-ylcarbonyl)phenoxy]-1,3'-bipiperidine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -3.2089221
• LogD (pH = 7.4): -1.4713502
• Log P: 1.0230337
• 摩尔折射率: 105.8542 cm^3
• 极化性: 41.177746 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1