3-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 573243
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3cc4c(OCO4)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23NO4S/c1-13-7-9-26-20(13)15-6-8-21(11-16(15)22)19(23)5-3-14-2-4-17-18(10-14)25-12-24-17/h2,4,7,9-10,15-16,22H,3,5-6,8,11-12H2,1H3/t15-,16-/m1/s1
• InChIKey: PPLLZQLMEOYSMN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0197477
• LogD (pH = 7.4): 3.0197477
• Log P: 3.0197477
• 摩尔折射率: 99.4055 cm^3
• 极化性: 38.653404 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.98
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4