2-methoxy-1-{3-[3-(pyridin-4-yl)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 539826
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)c1ccncc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H23N3O3/c1-23-12-16(21)19-8-2-3-14(9-19)17(22)20-10-15(11-20)13-4-6-18-7-5-13/h4-7,14-15H,2-3,8-12H2,1H3
• InChIKey: FXPMXIIANQAEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[3-(pyridin-4-yl)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[3-(pyridin-4-yl)azetidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 4-(1-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7180699
• LogD (pH = 7.4): -0.6054419
• Log P: -0.6037402
• 摩尔折射率: 85.8071 cm^3
• 极化性: 33.203434 Å^3
• 极化表面积: 62.74 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: -0.35
• LOG S: -1.23
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4