1-{4-[4-chloro-2-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 580763
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25ClN2O3/c1-3-16-5-4-10-23(16)20(25)18-13-15(21)6-7-19(18)26-17-8-11-22(12-9-17)14(2)24/h4-7,13,16-17H,3,8-12H2,1-2H3
• InChIKey: NKXAGMHYVSRJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-chloro-2-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-chloro-2-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-{4-chloro-2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenoxy}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2661002
• LogD (pH = 7.4): 2.2661002
• Log P: 2.2661002
• 摩尔折射率: 103.2125 cm^3
• 极化性: 39.173634 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4