(3S,4S)-3,4-dihydroxy-N-pentylpiperidine-1-carboxamide

• ChemBase编号: 826801
• 分子式: C11H22N2O3
• 平均质量: 230.30398
• 单一同位素质量: 230.16304257
• SMILES: N1(C(=O)NCCCCC)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: CCCCCNC(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C11H22N2O3/c1-2-3-4-6-12-11(16)13-7-5-9(14)10(15)8-13/h9-10,14-15H,2-8H2,1H3,(H,12,16)/t9-,10-/m0/s1
• InChIKey: UVUVKELSPWCCMA-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3,4-dihydroxy-N-pentylpiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3,4-dihydroxy-N-pentylpiperidine-1-carboxamide
• 别名: (3S*,4S*)-3,4-dihydroxy-N-pentylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.638832
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.29657328
• LogD (pH = 7.4): -0.2965733
• Log P: -0.29657307
• 摩尔折射率: 61.1287 cm^3
• 极化性: 23.889353 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.76
• LOG S: -1.53
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4