1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 430574
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: N1(C(=O)CCCc2sccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCCc1cccs1
• InChI: InChI=1S/C21H26N2O3S/c24-21(7-1-5-18-6-3-13-27-18)23-10-2-4-17(15-23)22-16-8-9-19-20(14-16)26-12-11-25-19/h3,6,8-9,13-14,17,22H,1-2,4-5,7,10-12,15H2
• InChIKey: UUHUHWKTHHWIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-thienyl)butanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1455846
• LogD (pH = 7.4): 3.304168
• Log P: 3.3066185
• 摩尔折射率: 107.6785 cm^3
• 极化性: 41.084774 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6