N-{[(3S,4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}acetamide

• ChemBase编号: 834090
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](CNC(=O)C)CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@H]([C@@H](C1)O)CNC(=O)C
• InChI: InChI=1S/C16H28N4O2/c1-3-4-5-16-18-9-14(19-16)10-20-7-6-13(15(22)11-20)8-17-12(2)21/h9,13,15,22H,3-8,10-11H2,1-2H3,(H,17,21)(H,18,19)/t13-,15+/m0/s1
• InChIKey: RPXGRKHTGZHGRQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[(3S,4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}acetamide
• 别名: N-({(3S*,4S*)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.260888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6232251
• LogD (pH = 7.4): -0.19995727
• Log P: 0.047660626
• 摩尔折射率: 86.2092 cm^3
• 极化性: 33.63523 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.04
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7