[(3S,5R)-5-[(dimethylamino)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 501610
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C16H26N2O3S/c1-17(2)7-12-6-13(10-19)9-18(8-12)16(20)15-5-4-14(22-15)11-21-3/h4-5,12-13,19H,6-11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: JCNOXHRKQORNOW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6929603
• LogD (pH = 7.4): -1.4047339
• Log P: 0.6911503
• 摩尔折射率: 89.6427 cm^3
• 极化性: 34.224125 Å^3
• 极化表面积: 53.01 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: 1
• Log P: -0.15
• LOG S: -3.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6