3,5-dimethoxy-N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 606493
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C22H33N3O5/c1-28-19-12-18(13-20(14-19)29-2)22(27)23-15-17-6-5-8-24(16-17)21(26)7-10-25-9-3-4-11-30-25/h12-14,17H,3-11,15-16H2,1-2H3,(H,23,27)
• InChIKey: BBIMSPNFOFXBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63482803
• LogD (pH = 7.4): 0.6354434
• Log P: 0.6354513
• 摩尔折射率: 114.0226 cm^3
• 极化性: 44.14122 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.05
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6