(3S,4R)-4-(hydroxymethyl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidin-3-ol

• ChemBase编号: 627755
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)cc(sc1)C(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C14H21NO3S/c1-9(2)13-5-11(8-19-13)14(18)15-4-3-10(7-16)12(17)6-15/h5,8-10,12,16-17H,3-4,6-7H2,1-2H3/t10-,12-/m1/s1
• InChIKey: RFDFFZODFBQQDP-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(5-isopropylthiophene-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(5-isopropyl-3-thienyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1744422
• LogD (pH = 7.4): 1.1744422
• Log P: 1.1744422
• 摩尔折射率: 75.8925 cm^3
• 极化性: 28.876688 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.7
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3