1-(2-{[3-(4-hydroxyphenyl)phenyl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 324392
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2cc(c3ccc(cc3)O)ccc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H25N3O3/c22-20(26)18-5-2-11-24(14-18)12-10-23-21(27)17-4-1-3-16(13-17)15-6-8-19(25)9-7-15/h1,3-4,6-9,13,18,25H,2,5,10-12,14H2,(H2,22,26)(H,23,27)
• InChIKey: IIRKCGMXMOPSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(4-hydroxyphenyl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[3-(4-hydroxyphenyl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[(4'-hydroxybiphenyl-3-yl)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8322573
• LogD (pH = 7.4): 0.94020295
• Log P: 1.708375
• 摩尔折射率: 105.2194 cm^3
• 极化性: 41.44687 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: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -1.98
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6