1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 777584
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C(=O)(N1CC(COc2cc(F)ccc2)CCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H29FN2O3/c1-20(2,23-9-11-25-12-10-23)19(24)22-8-4-5-16(14-22)15-26-18-7-3-6-17(21)13-18/h3,6-7,13,16H,4-5,8-12,14-15H2,1-2H3
• InChIKey: AZCVDLCQKCQNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: 4-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-1,1-dimethyl-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5831323
• LogD (pH = 7.4): 2.3601012
• Log P: 2.3886626
• 摩尔折射率: 98.8898 cm^3
• 极化性: 38.43257 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5