6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 646126
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N2O5/c1-21(2)12-16(24)11-19(28-21)20(25)23-7-3-4-15(13-23)22-14-5-6-17-18(10-14)27-9-8-26-17/h5-6,10-11,15,22H,3-4,7-9,12-13H2,1-2H3
• InChIKey: WWKPUTBRWXYXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2949449
• LogD (pH = 7.4): 1.4102907
• Log P: 1.4119799
• 摩尔折射率: 106.141 cm^3
• 极化性: 40.02874 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.06
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3