ethyl 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 487603
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H29N3O4/c1-3-27-21(26)13-18-6-4-5-9-25(18)15-17-14-24(2)23-22(17)16-7-8-19-20(12-16)29-11-10-28-19/h7-8,12,14,18H,3-6,9-11,13,15H2,1-2H3
• InChIKey: JACKCUAJJZMUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.01745647
• LogD (pH = 7.4): 1.7333083
• Log P: 3.0165422
• 摩尔折射率: 121.3396 cm^3
• 极化性: 44.12364 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.31
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5