N-{[2-(benzyloxy)phenyl]methyl}-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase编号: 362239
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(NCc1c(OCc2ccccc2)cccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c23-21(26)15-25-12-10-18(11-13-25)22(27)24-14-19-8-4-5-9-20(19)28-16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H2,23,26)(H,24,27)
• InChIKey: WYRVMTSFCJKKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(benzyloxy)phenyl]methyl}-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[2-(benzyloxy)phenyl]methyl}-1-(carbamoylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(benzyloxy)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.37673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19357665
• LogD (pH = 7.4): 1.3708447
• Log P: 1.6423292
• 摩尔折射率: 108.6841 cm^3
• 极化性: 42.220512 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.35
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8