4-(4-ethyl-1H-pyrazol-5-yl)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine

• ChemBase编号: 599782
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2c(cc3c(c2)OCCCO3)OC)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C21H29N3O3/c1-3-15-13-22-23-21(15)16-5-7-24(8-6-16)14-17-11-19-20(12-18(17)25-2)27-10-4-9-26-19/h11-13,16H,3-10,14H2,1-2H3,(H,22,23)
• InChIKey: FDHFFRQZNYINRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.499746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35094756
• LogD (pH = 7.4): 2.0982544
• Log P: 2.7054741
• 摩尔折射率: 106.9564 cm^3
• 极化性: 40.766636 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.32
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5