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

• ChemBase编号: 520830
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(N1C(C=CC1)CCCC)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc(c(c1)OC1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C23H32N2O4/c1-4-5-7-19-8-6-13-25(19)23(27)18-9-10-21(28-3)22(16-18)29-20-11-14-24(15-12-20)17(2)26/h6,8-10,16,19-20H,4-5,7,11-15H2,1-3H3
• InChIKey: HIYYOIBDTVIBEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3935215
• LogD (pH = 7.4): 2.3935215
• Log P: 2.3935215
• 摩尔折射率: 114.0729 cm^3
• 极化性: 43.493507 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.16
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7