(3S,4R)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 830006
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: C(=O)(c1c2OCCc2ccc1)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C19H21NO3S/c1-12-7-10-24-18(12)14-5-8-20(11-16(14)21)19(22)15-4-2-3-13-6-9-23-17(13)15/h2-4,7,10,14,16,21H,5-6,8-9,11H2,1H3/t14-,16-/m1/s1
• InChIKey: KLRYZPUAWANQOD-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8539975
• LogD (pH = 7.4): 2.8539975
• Log P: 2.8539975
• 摩尔折射率: 94.759 cm^3
• 极化性: 35.83261 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2