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

• ChemBase编号: 465974
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cn1cncn1
• InChI: InChI=1S/C17H21N5O3/c23-17(10-22-12-18-11-19-22)21-5-1-2-14(9-21)20-13-3-4-15-16(8-13)25-7-6-24-15/h3-4,8,11-12,14,20H,1-2,5-7,9-10H2
• InChIKey: RINLXDRXYOMUIC-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-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09186671
• LogD (pH = 7.4): 0.08341073
• Log P: 0.08617512
• 摩尔折射率: 104.2871 cm^3
• 极化性: 34.722507 Å^3
• 极化表面积: 81.51 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.85
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4