3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one

• ChemBase编号: 372655
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(nc2c(n1CC)cccc2)SCCC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCn1c(SCCC(=O)N2CC[C@]([C@@H](C2)O)(O)CC)nc2c1cccc2
• InChI: InChI=1S/C19H27N3O3S/c1-3-19(25)10-11-21(13-16(19)23)17(24)9-12-26-18-20-14-7-5-6-8-15(14)22(18)4-2/h5-8,16,23,25H,3-4,9-13H2,1-2H3/t16-,19-/m1/s1
• InChIKey: BOBAUWPCDAWVAA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1-ethyl-1,3-benzodiazol-2-yl)sulfanyl]-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-{3-[(1-ethyl-1H-benzimidazol-2-yl)thio]propanoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8187617
• LogD (pH = 7.4): 1.8347384
• Log P: 1.8349468
• 摩尔折射率: 103.2784 cm^3
• 极化性: 41.445774 Å^3
• 极化表面积: 78.59 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: 2.92
• LOG S: -4.45
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6