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

• ChemBase编号: 724660
• 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)C(C)C)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CC(C1)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O2/c1-14(2)21-9-7-15(8-10-21)11-19(23)22-12-18(13-22)24-17-5-3-16(20)4-6-17/h3-6,14-15,18H,7-13H2,1-2H3
• InChIKey: TUXPUKFMCDFCBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7940302
• LogD (pH = 7.4): 0.6160907
• Log P: 2.5406678
• 摩尔折射率: 92.1979 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5