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

• ChemBase编号: 420834
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)CCc2occc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCc1ccco1
• InChI: InChI=1S/C20H24N2O4/c23-20(8-6-17-4-2-10-24-17)22-9-1-3-16(14-22)21-15-5-7-18-19(13-15)26-12-11-25-18/h2,4-5,7,10,13,16,21H,1,3,6,8-9,11-12,14H2
• InChIKey: ARPQLUJKZSWPEO-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}-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(2-furyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6813132
• LogD (pH = 7.4): 1.8508517
• Log P: 1.8535075
• 摩尔折射率: 98.5785 cm^3
• 极化性: 37.464764 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.99
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5