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

• ChemBase编号: 389157
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C23H29N5O2/c1-26-16-19(23(25-26)18-6-7-21-22(15-18)30-14-13-29-21)17-27-10-3-2-5-20(27)8-12-28-11-4-9-24-28/h4,6-7,9,11,15-16,20H,2-3,5,8,10,12-14,17H2,1H3
• InChIKey: BVJVZPTVNUYKSP-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-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22843781
• LogD (pH = 7.4): 1.2158911
• Log P: 3.0883846
• 摩尔折射率: 138.8957 cm^3
• 极化性: 46.00309 Å^3
• 极化表面积: 57.34 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: 0
• Log P: 3.48
• LOG S: -3.4
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6