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

• ChemBase编号: 366540
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O5/c1-26-18-6-2-3-7-19(18)29-15-22(25)24-10-4-5-17(14-24)23-16-8-9-20-21(13-16)28-12-11-27-20/h2-3,6-9,13,17,23H,4-5,10-12,14-15H2,1H3
• InChIKey: RLAPADOTDQHEMU-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-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methoxyphenoxy)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.567783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8666859
• LogD (pH = 7.4): 2.0270095
• Log P: 2.0294921
• 摩尔折射率: 109.136 cm^3
• 极化性: 41.955517 Å^3
• 极化表面积: 69.26 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.69
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5