1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 466301
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C20H29FN2O3/c21-18-5-7-19(8-6-18)26-16-17-3-1-10-23(15-17)20(24)4-2-9-22-11-13-25-14-12-22/h5-8,17H,1-4,9-16H2
• InChIKey: YIAIZIUSVLNEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: 4-(4-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-4-oxobutyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21456687
• LogD (pH = 7.4): 1.7018625
• Log P: 1.9128064
• 摩尔折射率: 99.137 cm^3
• 极化性: 38.4324 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7