3-(1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 331890
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2oc(cc2)CN2CCC(CC2)C)CC(C1)c1cnccc1
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-15-6-9-22(10-7-15)14-18-4-5-19(25-18)20(24)23-12-17(13-23)16-3-2-8-21-11-16/h2-5,8,11,15,17H,6-7,9-10,12-14H2,1H3
• InChIKey: FTZIHSBVMLZKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}azetidin-3-yl)pyridine
• 别名: 3-(1-{5-[(4-methyl-1-piperidinyl)methyl]-2-furoyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.89603925
• LogD (pH = 7.4): 0.94620043
• Log P: 1.6141579
• 摩尔折射率: 97.6824 cm^3
• 极化性: 37.206223 Å^3
• 极化表面积: 49.58 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: 1.47
• LOG S: -1.63
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4