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

• ChemBase编号: 673192
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H22N4O4/c1-13-11-16-17(26-10-9-25-16)12-15(13)22-19(24)23-7-3-14(4-8-23)27-18-20-5-2-6-21-18/h2,5-6,11-12,14H,3-4,7-10H2,1H3,(H,22,24)
• InChIKey: AHQANDPZXHBWCZ-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)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.712656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7587932
• LogD (pH = 7.4): 1.7588032
• Log P: 1.7588036
• 摩尔折射率: 99.9842 cm^3
• 极化性: 37.595512 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.57
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 3