(3S,4S)-4-methyl-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3,4-diol

• ChemBase编号: 774080
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Cn1c(CN2CC[C@]([C@H](C2)O)(C)O)nc2c1cccc2
• InChI: InChI=1S/C15H21N3O2/c1-15(20)7-8-18(9-13(15)19)10-14-16-11-5-3-4-6-12(11)17(14)2/h3-6,13,19-20H,7-10H2,1-2H3/t13-,15-/m0/s1
• InChIKey: SNWNXBXAMCWIQP-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0868741
• LogD (pH = 7.4): 0.26455128
• Log P: 0.40608487
• 摩尔折射率: 77.1945 cm^3
• 极化性: 31.332233 Å^3
• 极化表面积: 61.52 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: 1.51
• LOG S: -1.49
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 2