{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(morpholin-4-yl)cyclopentyl]methyl})amine

• ChemBase编号: 431069
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCC1(N2CCOCC2)CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C23H32N4O3/c1-26-16-19(22(25-26)18-4-5-20-21(14-18)30-13-12-29-20)15-24-17-23(6-2-3-7-23)27-8-10-28-11-9-27/h4-5,14,16,24H,2-3,6-13,15,17H2,1H3
• InChIKey: DRSQXLSFWRHKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(morpholin-4-yl)cyclopentyl]methyl})amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}({[1-(morpholin-4-yl)cyclopentyl]methyl})amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9580558
• LogD (pH = 7.4): 0.37368685
• Log P: 2.5842776
• 摩尔折射率: 127.3274 cm^3
• 极化性: 46.694412 Å^3
• 极化表面积: 60.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.11
• LOG S: -2.46
• 极化表面积: 60.78 Å^2
• 可自由旋转的化学键: 6