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

• ChemBase编号: 453008
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCN2CCOCC2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C19H27FN2O3/c20-17-4-1-5-18(13-17)25-15-16-3-2-7-22(14-16)19(23)6-8-21-9-11-24-12-10-21/h1,4-5,13,16H,2-3,6-12,14-15H2
• InChIKey: FKJKVRDAYQACLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.015681794
• LogD (pH = 7.4): 1.4355111
• Log P: 1.6241452
• 摩尔折射率: 94.382 cm^3
• 极化性: 36.597374 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6