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

• ChemBase编号: 410683
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C23H28N6O2/c1-28-16-19(22(27-28)18-5-6-20-21(12-18)31-11-10-30-20)14-24-13-17-4-2-9-29(15-17)23-25-7-3-8-26-23/h3,5-8,12,16-17,24H,2,4,9-11,13-15H2,1H3
• InChIKey: JWTLTSGQBKRWNP-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-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5142805
• LogD (pH = 7.4): 0.45742568
• Log P: 2.6810224
• 摩尔折射率: 131.2101 cm^3
• 极化性: 46.780457 Å^3
• 极化表面积: 77.33 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: 2.46
• LOG S: -5.28
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 6