N-(3-chloro-4-methoxyphenyl)-3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carboxamide

• ChemBase编号: 684143
• 分子式: C21H24ClN3O4
• 平均质量: 417.88596
• 单一同位素质量: 417.14553394
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24ClN3O4/c1-27-18-6-4-14(11-17(18)22)24-21(26)25-8-2-3-16(13-25)23-15-5-7-19-20(12-15)29-10-9-28-19/h4-7,11-12,16,23H,2-3,8-10,13H2,1H3,(H,24,26)
• InChIKey: AFCIWZACZFSXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.685202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8498433
• LogD (pH = 7.4): 3.0216331
• Log P: 3.0243323
• 摩尔折射率: 113.1105 cm^3
• 极化性: 42.474155 Å^3
• 极化表面积: 72.06 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: 2
• Log P: 3.91
• LOG S: -5.64
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 3