N3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 752629
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CC(C(=O)NCc2cc3c(OCCCO3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H27N3O4/c1-21(2)19(24)22-8-3-5-15(13-22)18(23)20-12-14-6-7-16-17(11-14)26-10-4-9-25-16/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: LLLGUPNABWGNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.276284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47418717
• LogD (pH = 7.4): 0.47418734
• Log P: 0.47418734
• 摩尔折射率: 98.1116 cm^3
• 极化性: 37.747715 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3