(3S,4R)-1-(2-methoxypyrimidine-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 672210
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: N1(C(=O)c2cnc(nc2)OC)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C16H19N3O3S/c1-10-4-6-23-14(10)12-3-5-19(9-13(12)20)15(21)11-7-17-16(22-2)18-8-11/h4,6-8,12-13,20H,3,5,9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: COEGYNULFNRSLO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methoxypyrimidine-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(2-methoxypyrimidine-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(2-methoxypyrimidin-5-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5693845
• LogD (pH = 7.4): 1.5693847
• Log P: 1.5693847
• 摩尔折射率: 88.0597 cm^3
• 极化性: 33.077568 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.7
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3