1-(carbamoylmethyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 519573
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(NC(CC1Cc2c(C1)cccc2)(C)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-21(2,13-15-11-17-5-3-4-6-18(17)12-15)23-20(26)16-7-9-24(10-8-16)14-19(22)25/h3-6,15-16H,7-14H2,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: CQAPPOZAPVSSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.497053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.006717443
• LogD (pH = 7.4): 1.5711391
• Log P: 1.8426235
• 摩尔折射率: 103.8089 cm^3
• 极化性: 40.28212 Å^3
• 极化表面积: 75.43 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: 2.11
• LOG S: -3.61
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6