1-(2,5-dihydro-1H-pyrrol-1-yl)-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}morpholin-3-yl)ethan-1-one

• ChemBase编号: 546147
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(CC1N(Cc2ccc(c3ncccc3)cc2)CCOC1)N1CC=CC1
• Canonical SMILES: O=C(N1CC=CC1)CC1COCCN1Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C22H25N3O2/c26-22(24-11-3-4-12-24)15-20-17-27-14-13-25(20)16-18-6-8-19(9-7-18)21-5-1-2-10-23-21/h1-10,20H,11-17H2
• InChIKey: RGMIGXTWKWSRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dihydro-1H-pyrrol-1-yl)-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-(2,5-dihydropyrrol-1-yl)-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}morpholin-3-yl)ethanone
• 别名: 3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-[4-(2-pyridinyl)benzyl]morpholine

理论计算性质

Provided by Chembridge

• LOG S: -3.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.6

JChem

• 摩尔折射率: 106.7019 cm^3
• 极化性: 42.38868 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45302314
• LogD (pH = 7.4): 2.0258362
• Log P: 2.2824087