(3S,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 656962
• 分子式: C16H20ClNO3
• 平均质量: 309.7879
• 单一同位素质量: 309.11317119
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H20ClNO3/c1-16(20)4-5-18(9-15(16)19)8-11-6-12-7-13(17)2-3-14(12)21-10-11/h2-3,6-7,15,19-20H,4-5,8-10H2,1H3/t15-,16+/m0/s1
• InChIKey: KYCDACHYVNJHAP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7656969
• LogD (pH = 7.4): 0.9222721
• Log P: 1.3604404
• 摩尔折射率: 83.4423 cm^3
• 极化性: 32.43091 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.65
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 2