1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 542635
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C22H27N5O2/c1-25-10-8-23-22(25)18-5-3-4-9-27(18)15-17-14-26(2)24-21(17)16-6-7-19-20(13-16)29-12-11-28-19/h6-8,10,13-14,18H,3-5,9,11-12,15H2,1-2H3
• InChIKey: DJADVHLJRZTLTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1920997
• LogD (pH = 7.4): 2.621579
• Log P: 2.853879
• 摩尔折射率: 122.9041 cm^3
• 极化性: 44.16308 Å^3
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.5
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 4