N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 673444
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C1(C(=O)NCc2cc3c(OCCCO3)cc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H26N2O4/c24-21(17-4-1-8-23(14-17)15-18-5-2-9-25-18)22-13-16-6-7-19-20(12-16)27-11-3-10-26-19/h2,5-7,9,12,17H,1,3-4,8,10-11,13-15H2,(H,22,24)
• InChIKey: DHDKKHASFZUDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-furylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.953387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0407399
• LogD (pH = 7.4): 0.6888875
• Log P: 1.9182062
• 摩尔折射率: 102.3738 cm^3
• 极化性: 39.676765 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.49
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5