N-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 601078
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(NC(=O)C)CCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C18H26N2O4/c1-13(21)19-15-5-3-6-20(12-15)11-14-9-17-18(10-16(14)22-2)24-8-4-7-23-17/h9-10,15H,3-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: USINIQUTGKZOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}acetamide
• 别名: N-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.48
• 极化表面积: 60.03 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.1060705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6978789
• LogD (pH = 7.4): 0.6701689
• Log P: 0.81749094
• 摩尔折射率: 91.4915 cm^3
• 极化性: 35.742764 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4