1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 525375
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)Cc2cnccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C17H25N3O2/c21-17(12-15-4-3-6-18-13-15)20-7-2-1-5-16(20)14-19-8-10-22-11-9-19/h3-4,6,13,16H,1-2,5,7-12,14H2
• InChIKey: LPNVTZPMDLEGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 4-{[1-(3-pyridinylacetyl)-2-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6676537
• LogD (pH = 7.4): 0.6411046
• Log P: 0.7440085
• 摩尔折射率: 85.7301 cm^3
• 极化性: 33.495197 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.68
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4