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

• ChemBase编号: 453990
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C19H28N2O4/c1-14(22)20-11-15-5-3-6-21(12-15)13-16-9-18-19(10-17(16)23-2)25-8-4-7-24-18/h9-10,15H,3-8,11-13H2,1-2H3,(H,20,22)
• InChIKey: UYOPNLZSMLADAH-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}methyl)acetamide
• IUPAC传统名: N-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.293125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3827347
• LogD (pH = 7.4): 0.34018785
• Log P: 0.86224544
• 摩尔折射率: 96.4315 cm^3
• 极化性: 37.580486 Å^3
• 极化表面积: 60.03 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: 1.11
• LOG S: -2.69
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5