1-(5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 658117
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N2O4S/c1-13(23)18-6-7-19(27-18)20(24)22-8-2-3-15(12-22)21-14-4-5-16-17(11-14)26-10-9-25-16/h4-7,11,15,21H,2-3,8-10,12H2,1H3
• InChIKey: HMKKEKHDJBJUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9541821
• LogD (pH = 7.4): 2.1247275
• Log P: 2.1274025
• 摩尔折射率: 104.458 cm^3
• 极化性: 39.155148 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.49
• LOG S: -4.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4