N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 855900
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H22N4O3/c1-13-9-17-18(26-8-7-25-17)10-16(13)22-19(24)23-6-2-3-14(11-23)15-4-5-20-12-21-15/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3,(H,22,24)
• InChIKey: NVZIRIZESNGSBN-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)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.709468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9847593
• LogD (pH = 7.4): 1.9847856
• Log P: 1.9847862
• 摩尔折射率: 98.2877 cm^3
• 极化性: 36.879807 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.04
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2