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

• ChemBase编号: 416001
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc(sc1)C(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C19H29NO3S/c1-13(2)17-10-15(12-24-17)18(21)20-7-6-19(22,14(3)11-20)16-4-8-23-9-5-16/h10,12-14,16,22H,4-9,11H2,1-3H3/t14-,19+/m1/s1
• InChIKey: DLZCHORFJIFYQL-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5720673
• LogD (pH = 7.4): 2.5720675
• Log P: 2.5720675
• 摩尔折射率: 97.4113 cm^3
• 极化性: 37.39855 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.38
• LOG S: -3.79
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3