(3S,4R)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 567043
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCn1c(CN2CC[C@H]([C@@H](C2)O)c2sccc2C)nc2c1cccc2
• InChI: InChI=1S/C20H25N3OS/c1-3-23-17-7-5-4-6-16(17)21-19(23)13-22-10-8-15(18(24)12-22)20-14(2)9-11-25-20/h4-7,9,11,15,18,24H,3,8,10,12-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: VALZNKMQGAVYPC-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7232189
• LogD (pH = 7.4): 3.2843719
• Log P: 3.5550933
• 摩尔折射率: 102.5399 cm^3
• 极化性: 40.641487 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.8
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4