N-{[(3S,4S)-1-[(6-chloropyridin-3-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide

• ChemBase编号: 564403
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: N1(C[C@H]([C@H](CNC(=O)CC(C)C)CC1)O)Cc1cnc(Cl)cc1
• Canonical SMILES: CC(CC(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C17H26ClN3O2/c1-12(2)7-17(23)20-9-14-5-6-21(11-15(14)22)10-13-3-4-16(18)19-8-13/h3-4,8,12,14-15,22H,5-7,9-11H2,1-2H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: GOUWLKLCZXZJOQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(6-chloropyridin-3-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide
• IUPAC传统名: N-{[(3S,4S)-1-[(6-chloropyridin-3-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide
• 别名: N-({(3S*,4S*)-1-[(6-chloropyridin-3-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.500547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18591583
• LogD (pH = 7.4): 1.2372721
• Log P: 1.4105939
• 摩尔折射率: 92.9927 cm^3
• 极化性: 36.091908 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.31
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6