(2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-phenylpropanamide

• ChemBase编号: 852210
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c22-20(25)19(15-16-7-3-1-4-8-16)23-21(26)17-11-13-24(14-12-17)18-9-5-2-6-10-18/h1,3-4,7-8,17-19H,2,5-6,9-15H2,(H2,22,25)(H,23,26)/t19-/m0/s1
• InChIKey: YLSJPEKUYWIACH-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-phenylpropanamide
• 别名: N-[(1-cyclohexyl-4-piperidinyl)carbonyl]-L-phenylalaninamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.0931154
• LogD (pH = 7.4): -0.26673704
• Log P: 2.3754153
• 摩尔折射率: 103.1228 cm^3
• 极化性: 40.436916 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
• Acid pKa: 12.976732
• 质子受体: 3