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

• ChemBase编号: 859884
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O3/c1-22-8-6-15(13-22)11-20(24)23-7-2-3-17(14-23)21-16-4-5-18-19(12-16)26-10-9-25-18/h4-6,8,12-13,17,21H,2-3,7,9-11,14H2,1H3
• InChIKey: ONWHPFASYRSPHF-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-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6303126
• LogD (pH = 7.4): 1.8053979
• Log P: 1.8081598
• 摩尔折射率: 101.0881 cm^3
• 极化性: 38.212116 Å^3
• 极化表面积: 55.73 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: 3.73
• LOG S: -4.54
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4