1-(carbamoylmethyl)-N-(2-cyclopentyl-2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 864313
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(NCC(c1ccccc1)C1CCCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCC(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H31N3O2/c22-20(25)15-24-12-10-18(11-13-24)21(26)23-14-19(17-8-4-5-9-17)16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H2,22,25)(H,23,26)
• InChIKey: IVWINKSCJBCGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(2-cyclopentyl-2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(2-cyclopentyl-2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(2-cyclopentyl-2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.707364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.05025452
• LogD (pH = 7.4): 1.6146761
• Log P: 1.8861606
• 摩尔折射率: 103.3843 cm^3
• 极化性: 40.436504 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7