3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 549030
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(CCC(=O)NCc2sccc2)CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H24N2O2S/c22-17-4-1-3-16(13-17)15-6-9-21(10-7-15)11-8-19(23)20-14-18-5-2-12-24-18/h1-5,12-13,15,22H,6-11,14H2,(H,20,23)
• InChIKey: IONPWDBSCBVAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.126779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3555086
• LogD (pH = 7.4): 1.1427602
• Log P: 2.6010072
• 摩尔折射率: 97.76 cm^3
• 极化性: 37.67742 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6