N3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 316792
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(=O)(N1CC(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O5/c1-21(2)19(24)22-6-4-5-13(12-22)18(23)20-11-14-9-16-17(10-15(14)25-3)27-8-7-26-16/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,23)
• InChIKey: FUDAOMICMVYEAF-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]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.077591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25655615
• LogD (pH = 7.4): 0.25655633
• Log P: 0.25655633
• 摩尔折射率: 99.7094 cm^3
• 极化性: 38.45529 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 0.76
• LOG S: -2.6
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4