4-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]azetidin-3-yl}pyridine

• ChemBase编号: 364870
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: N1(CC(C1)c1ccncc1)C1CCN(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCC(CC1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C21H27N3/c1-16-11-17(2)13-21(12-16)23-9-5-20(6-10-23)24-14-19(15-24)18-3-7-22-8-4-18/h3-4,7-8,11-13,19-20H,5-6,9-10,14-15H2,1-2H3
• InChIKey: GDUGGLULEMMKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]azetidin-3-yl}pyridine
• 别名: 4-{1-[1-(3,5-dimethylphenyl)-4-piperidinyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51851505
• LogD (pH = 7.4): 2.3366787
• Log P: 3.4188285
• 摩尔折射率: 101.271 cm^3
• 极化性: 38.454876 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -2.02
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3