N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 759981
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-13-18-19(27-12-11-26-18)14-17(15)22-20(25)24-9-3-2-5-16(24)6-10-23-8-4-7-21-23/h4,7-8,13-14,16H,2-3,5-6,9-12H2,1H3,(H,22,25)
• InChIKey: NPMPZMFVSBPUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.687632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5508544
• LogD (pH = 7.4): 2.5509887
• Log P: 2.5509906
• 摩尔折射率: 115.0597 cm^3
• 极化性: 39.155815 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.18
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4