(2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-2-phenylacetamide

• ChemBase编号: 783818
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N(C(=O)C1CCN(CC1)C1CCCCC1)[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)N[C@@H](c1ccccc1)C(=O)N
• InChI: InChI=1S/C20H29N3O2/c21-19(24)18(15-7-3-1-4-8-15)22-20(25)16-11-13-23(14-12-16)17-9-5-2-6-10-17/h1,3-4,7-8,16-18H,2,5-6,9-14H2,(H2,21,24)(H,22,25)/t18-/m0/s1
• InChIKey: OLGMYGUYBHJTLI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-2-phenylacetamide
• IUPAC传统名: (2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-2-phenylacetamide
• 别名: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-cyclohexyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.568637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3817713
• LogD (pH = 7.4): -0.5553376
• Log P: 2.086754
• 摩尔折射率: 98.3678 cm^3
• 极化性: 38.590973 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5