2-[1-(1-methylpiperidine-2-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 857078
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: N1(C(=O)C2N(C)CCCC2)CC(C1)c1ncccc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H21N3O/c1-17-9-5-3-7-14(17)15(19)18-10-12(11-18)13-6-2-4-8-16-13/h2,4,6,8,12,14H,3,5,7,9-11H2,1H3
• InChIKey: HOQWFZKWSTWBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidine-2-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(1-methylpiperidine-2-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(1-methylpiperidin-2-yl)carbonyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4305207
• LogD (pH = 7.4): 0.34474328
• Log P: 0.9769622
• 摩尔折射率: 74.2964 cm^3
• 极化性: 29.119553 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2