N-[(1S)-1-cyclohexylethyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 706913
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)N[C@H](C1CCCCC1)C
• Canonical SMILES: C[C@@H](C1CCCCC1)NC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H31N3O2/c1-15-8-9-18(21-14-15)20(25)10-12-23(13-11-20)19(24)22-16(2)17-6-4-3-5-7-17/h8-9,14,16-17,25H,3-7,10-13H2,1-2H3,(H,22,24)/t16-/m0/s1
• InChIKey: WSFLANYORCTXAN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-cyclohexylethyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[(1S)-1-cyclohexylethyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: N-[(1S)-1-cyclohexylethyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.388849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3673627
• LogD (pH = 7.4): 2.4842198
• Log P: 2.4859533
• 摩尔折射率: 98.7353 cm^3
• 极化性: 38.477375 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.32
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3