1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 520664
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-2-9-21-10-7-15(8-11-21)12-19(23)22-13-18(14-22)24-17-5-3-16(20)4-6-17/h3-6,15,18H,2,7-14H2,1H3
• InChIKey: SEFIDRUHDYMGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4-{2-[3-(4-fluorophenoxy)-1-azetidinyl]-2-oxoethyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6939142
• LogD (pH = 7.4): 0.7041794
• Log P: 2.646615
• 摩尔折射率: 92.3031 cm^3
• 极化性: 35.882618 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6