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

• ChemBase编号: 579756
• 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(OCc2ccccc2)ccc1
• Canonical SMILES: NC(=O)CC1CCCCN1C(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c22-20(25)14-18-10-4-5-12-24(18)21(26)23-17-9-6-11-19(13-17)27-15-16-7-2-1-3-8-16/h1-3,6-9,11,13,18H,4-5,10,12,14-15H2,(H2,22,25)(H,23,26)
• InChIKey: YDQOJLKGODRCBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.977629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7097511
• LogD (pH = 7.4): 2.7097502
• Log P: 2.7097514
• 摩尔折射率: 104.8853 cm^3
• 极化性: 39.980095 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6