N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 523070
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N4O3/c1-13-10-16(21-22(13)2)19(24)23-7-3-4-15(12-23)20-14-5-6-17-18(11-14)26-9-8-25-17/h5-6,10-11,15,20H,3-4,7-9,12H2,1-2H3
• InChIKey: RZQWZMCUXSUEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3644872
• LogD (pH = 7.4): 1.535031
• Log P: 1.537706
• 摩尔折射率: 111.0623 cm^3
• 极化性: 37.05422 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3