4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide

• ChemBase编号: 444491
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCCc2ncccc2C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C24H31N3O4/c1-18-4-3-13-25-22(18)9-14-26-24(29)19-5-7-20(8-6-19)31-21-10-15-27(16-11-21)23(28)12-17-30-2/h3-8,13,21H,9-12,14-17H2,1-2H3,(H,26,29)
• InChIKey: YLTJBAAYFILCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[2-(3-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.058988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4140133
• LogD (pH = 7.4): 1.5432408
• Log P: 1.5451893
• 摩尔折射率: 119.0455 cm^3
• 极化性: 45.733402 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.98
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8