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

• ChemBase编号: 404797
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H26N4O4/c1-2-26-20(25)19-14(11-21-23-19)12-24-7-3-4-16(13-24)22-15-5-6-17-18(10-15)28-9-8-27-17/h5-6,10-11,16,22H,2-4,7-9,12-13H2,1H3,(H,21,23)
• InChIKey: IADFZLXLFAVGNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42482245
• LogD (pH = 7.4): 1.8448346
• Log P: 2.018158
• 摩尔折射率: 107.1414 cm^3
• 极化性: 40.327763 Å^3
• 极化表面积: 88.71 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: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.88
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5