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

• ChemBase编号: 535970
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C22H31N3O5/c1-29-18-10-17(11-19(12-18)30-2)22(28)23-13-16-6-5-9-24(14-16)21(27)15-25-8-4-3-7-20(25)26/h10-12,16H,3-9,13-15H2,1-2H3,(H,23,28)
• InChIKey: DCARGCPELIXMHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27804184
• LogD (pH = 7.4): 0.278042
• Log P: 0.27804205
• 摩尔折射率: 112.5975 cm^3
• 极化性: 43.149757 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.21
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5