1-(carbamoylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide

• ChemBase编号: 439095
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C(=O)NCCCc2c(O)cccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCc1ccccc1O
• InChI: InChI=1S/C17H25N3O3/c18-16(22)12-20-10-4-7-14(11-20)17(23)19-9-3-6-13-5-1-2-8-15(13)21/h1-2,5,8,14,21H,3-4,6-7,9-12H2,(H2,18,22)(H,19,23)
• InChIKey: WWZSLRHNCUGWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377532
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4354962
• LogD (pH = 7.4): 0.23792292
• Log P: 0.4947708
• 摩尔折射率: 88.7912 cm^3
• 极化性: 34.411278 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 0.87
• LOG S: -1.69
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7