6-(3-hydroxyazetidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 729066
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(C1)O
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CC(C1)O
• InChI: InChI=1S/C19H23N3O3/c1-25-17-7-4-14(5-8-17)3-2-10-20-19(24)15-6-9-18(21-11-15)22-12-16(23)13-22/h4-9,11,16,23H,2-3,10,12-13H2,1H3,(H,20,24)
• InChIKey: ABNZZNJQRHMRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxyazetidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxyazetidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-(3-hydroxyazetidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.37537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9501456
• LogD (pH = 7.4): 2.0294447
• Log P: 2.0305629
• 摩尔折射率: 97.0436 cm^3
• 极化性: 36.460087 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.06
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7