N3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 554648
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H23N3O5/c1-23-13-8-15-14(24-5-6-25-15)7-12(13)9-19-16(21)11-3-2-4-20(10-11)17(18)22/h7-8,11H,2-6,9-10H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: VQRNRUXSGVNNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.773723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1907959
• LogD (pH = 7.4): -0.19079581
• Log P: -0.1907958
• 摩尔折射率: 89.916 cm^3
• 极化性: 34.795128 Å^3
• 极化表面积: 103.12 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: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.25
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 4