2-(methylamino)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 597010
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)CNC)CC(OCc2ncccc2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C14H21N3O2/c1-15-9-14(18)17-8-4-6-13(10-17)19-11-12-5-2-3-7-16-12/h2-3,5,7,13,15H,4,6,8-11H2,1H3
• InChIKey: CFXMNOGJHZLCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: N-methyl-2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0516396
• LogD (pH = 7.4): -1.492109
• Log P: -0.06762404
• 摩尔折射率: 72.5818 cm^3
• 极化性: 28.699846 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -1.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5