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

• ChemBase编号: 751043
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1C(CC(=O)N)CCCC1)Nc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)N1CCCCC1CC(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-27-19-10-5-7-16(13-19)15-6-4-8-17(12-15)23-21(26)24-11-3-2-9-18(24)14-20(22)25/h4-8,10,12-13,18H,2-3,9,11,14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: FESRFSIYDPBULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylmethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(carbamoylmethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-1-carboxamide
• 别名: 2-(2-amino-2-oxoethyl)-N-(3'-methoxybiphenyl-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.252635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6325035
• LogD (pH = 7.4): 2.632503
• Log P: 2.6325035
• 摩尔折射率: 105.4089 cm^3
• 极化性: 41.334396 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5