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

• ChemBase编号: 611519
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-27-19-6-2-4-16(12-19)15-7-9-18(10-8-15)23-21(26)17-5-3-11-24(13-17)14-20(22)25/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: CEZOGSSGHHKALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(3'-methoxybiphenyl-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 105.9995 cm^3
• 极化性: 41.729984 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.917798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04086519
• LogD (pH = 7.4): 1.6704834
• Log P: 2.0140843

Provided by Chembridge

• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.42