1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 865193
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-10-15(2)24(22-14)13-20(25)23-7-3-4-17(12-23)21-16-5-6-18-19(11-16)27-9-8-26-18/h5-6,10-11,17,21H,3-4,7-9,12-13H2,1-2H3
• InChIKey: LBBONFQECKKTJP-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-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9232717
• LogD (pH = 7.4): 1.1008327
• Log P: 1.1036263
• 摩尔折射率: 114.8542 cm^3
• 极化性: 39.09177 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.77
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4