1-(3-{[3-(4-hydroxyphenyl)phenyl]formamido}propyl)piperidine-3-carboxamide

• ChemBase编号: 682010
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(C(=O)N)CN(CCCNC(=O)c2cc(c3ccc(cc3)O)ccc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C22H27N3O3/c23-21(27)19-6-2-12-25(15-19)13-3-11-24-22(28)18-5-1-4-17(14-18)16-7-9-20(26)10-8-16/h1,4-5,7-10,14,19,26H,2-3,6,11-13,15H2,(H2,23,27)(H,24,28)
• InChIKey: DFGDHLISNATYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(4-hydroxyphenyl)phenyl]formamido}propyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(3-{[3-(4-hydroxyphenyl)phenyl]formamido}propyl)piperidine-3-carboxamide
• 别名: 1-(3-{[(4'-hydroxybiphenyl-3-yl)carbonyl]amino}propyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.941513
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3814679
• LogD (pH = 7.4): 0.12892707
• Log P: 1.4638022
• 摩尔折射率: 110.0848 cm^3
• 极化性: 43.29064 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: 1.56
• LOG S: -2.73
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7