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

• ChemBase编号: 599681
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O4/c1-26-19-7-4-16(5-8-19)13-22(25)24-10-2-3-18(15-24)23-17-6-9-20-21(14-17)28-12-11-27-20/h4-9,14,18,23H,2-3,10-13,15H2,1H3
• InChIKey: JVXNPYGJDCZXHK-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}-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methoxyphenyl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.169081
• LogD (pH = 7.4): 2.3441665
• Log P: 2.3469284
• 摩尔折射率: 107.8958 cm^3
• 极化性: 41.259514 Å^3
• 极化表面积: 60.03 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: 4.58
• LOG S: -4.34
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4