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

• ChemBase编号: 817891
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C22H27N3O3/c23-21(27)15-17-6-3-7-18(13-17)24-22(28)25-12-2-1-8-19(25)11-10-16-5-4-9-20(26)14-16/h3-7,9,13-14,19,26H,1-2,8,10-12,15H2,(H2,23,27)(H,24,28)
• InChIKey: LVJBLHUVFPFUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465589
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2197926
• LogD (pH = 7.4): 3.216143
• Log P: 3.2198393
• 摩尔折射率: 110.2826 cm^3
• 极化性: 41.74922 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.03
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6