1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one

• ChemBase编号: 528059
• 分子式: C17H24FNO3S
• 平均质量: 341.4407632
• 单一同位素质量: 341.14609285
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO3S/c1-2-17(22)8-9-19(11-15(17)20)16(21)7-10-23-12-13-3-5-14(18)6-4-13/h3-6,15,20,22H,2,7-12H2,1H3/t15-,17-/m1/s1
• InChIKey: LUOHXUWIQSLIML-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.669468
• LogD (pH = 7.4): 1.6694677
• Log P: 1.6694682
• 摩尔折射率: 90.2023 cm^3
• 极化性: 35.057434 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6