1-(morpholin-4-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 669648
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N1CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCOCC1
• InChI: InChI=1S/C15H21N3O2/c19-15(18-8-10-20-11-9-18)14(17-6-1-2-7-17)13-4-3-5-16-12-13/h3-5,12,14H,1-2,6-11H2
• InChIKey: NFWAVUGBXXVZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 4-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6630294
• LogD (pH = 7.4): -0.07745626
• Log P: 0.21461628
• 摩尔折射率: 76.5048 cm^3
• 极化性: 29.81311 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3