1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 828110
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CSc1cccc(c1)OC
• InChI: InChI=1S/C15H21NO4S/c1-20-12-3-2-4-13(7-12)21-10-15(19)16-6-5-11(9-17)14(18)8-16/h2-4,7,11,14,17-18H,5-6,8-10H2,1H3/t11-,14-/m1/s1
• InChIKey: ZNNJYFNWCHEJQD-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{[(3-methoxyphenyl)thio]acetyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4348955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0038359181
• LogD (pH = 7.4): -0.003835957
• Log P: -0.003835917
• 摩尔折射率: 82.9329 cm^3
• 极化性: 32.36921 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.92
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5