1-[(3-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 757242
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccncc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-6-2-4-18(14-20)15-25-16-19(7-8-21(25)26)22(27)24-11-3-5-17-9-12-23-13-10-17/h2,4,6,9-10,12-14,19H,3,5,7-8,11,15-16H2,1H3,(H,24,27)
• InChIKey: PBZAHVBYEITZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-[3-(4-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.305952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.574153
• LogD (pH = 7.4): 1.6891099
• Log P: 1.6908532
• 摩尔折射率: 107.4479 cm^3
• 极化性: 41.641094 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7