(3S,4R)-1-[(6-chloropyridin-3-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 818978
• 分子式: C14H21ClN2O
• 平均质量: 268.78234
• 单一同位素质量: 268.13424098
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)CC)Cc1cnc(Cl)cc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C14H21ClN2O/c1-3-12-10-17(7-6-14(12,2)18)9-11-4-5-13(15)16-8-11/h4-5,8,12,18H,3,6-7,9-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: QPCJUCBGKSKHRW-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(6-chloropyridin-3-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(6-chloropyridin-3-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-[(6-chloropyridin-3-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25530607
• LogD (pH = 7.4): 1.4805281
• Log P: 2.0437205
• 摩尔折射率: 75.6898 cm^3
• 极化性: 29.343605 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 1.65
• LOG S: -1.56
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3