1-(3-hydroxypropanoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 700120
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CCO)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-28-20-6-2-4-17(14-20)16-7-9-19(10-8-16)23-22(27)18-5-3-12-24(15-18)21(26)11-13-25/h2,4,6-10,14,18,25H,3,5,11-13,15H2,1H3,(H,23,27)
• InChIKey: MWTXWCZAFZKGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypropanoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3-hydroxypropanoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-hydroxypropanoyl)-N-(3'-methoxybiphenyl-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9897026
• LogD (pH = 7.4): 1.9897025
• Log P: 1.9897026
• 摩尔折射率: 108.7655 cm^3
• 极化性: 42.656624 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.33
• LOG S: -3.98
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6