1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}azetidin-3-amine

• ChemBase编号: 745280
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)CC(C1)N
• Canonical SMILES: NC1CN(C1)C(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C15H22N4O2/c1-11-13(3-2-6-18-11)21-15(4-7-17-8-5-15)14(20)19-9-12(16)10-19/h2-3,6,12,17H,4-5,7-10,16H2,1H3
• InChIKey: DOWAMNLGSIXYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}azetidin-3-amine
• IUPAC传统名: 1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}azetidin-3-amine
• 别名: 1-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)azetidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.5580044
• LogD (pH = 7.4): -4.749797
• Log P: -1.1891712
• 摩尔折射率: 78.5032 cm^3
• 极化性: 31.257364 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.69
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3