1-[(2-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 675526
• 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)NCCCc1cnccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-9-3-2-8-18(20)15-25-16-19(10-11-21(25)26)22(27)24-13-5-7-17-6-4-12-23-14-17/h2-4,6,8-9,12,14,19H,5,7,10-11,13,15-16H2,1H3,(H,24,27)
• InChIKey: AICQBYXYUVDYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-6-oxo-N-[3-(3-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.430313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5983974
• LogD (pH = 7.4): 1.6895221
• Log P: 1.6908532
• 摩尔折射率: 107.4479 cm^3
• 极化性: 41.641457 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: -3.82
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7