N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase编号: 750567
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CNC(=O)c3ccccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-13-8-10-25-18(13)15-7-9-21(12-16(15)22)17(23)11-20-19(24)14-5-3-2-4-6-14/h2-6,8,10,15-16,22H,7,9,11-12H2,1H3,(H,20,24)/t15-,16-/m1/s1
• InChIKey: NBFUEFWFQVPWHQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC传统名: N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}benzamide
• 别名: N-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.262393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.866497
• LogD (pH = 7.4): 1.866497
• Log P: 1.866497
• 摩尔折射率: 97.7897 cm^3
• 极化性: 37.17826 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4