4-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy}-1-(propan-2-yl)piperidine

• ChemBase编号: 596580
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C26H33FN2O3/c1-18(2)28-14-11-23(12-15-28)32-25-16-20(6-9-24(25)31-3)26(30)29-13-10-21(17-29)19-4-7-22(27)8-5-19/h4-9,16,18,21,23H,10-15,17H2,1-3H3
• InChIKey: JSNALYMBOLEMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy}-1-(propan-2-yl)piperidine
• IUPAC传统名: 4-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy}-1-isopropylpiperidine
• 别名: 4-(5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-methoxyphenoxy)-1-isopropylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62801135
• LogD (pH = 7.4): 2.243776
• Log P: 3.803361
• 摩尔折射率: 124.7987 cm^3
• 极化性: 47.768814 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: 3.57
• LOG S: -5.27
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4