N-methyl-N-{2-phenyl-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 598083
• 分子式: C23H30N2OS2
• 平均质量: 414.6271
• 单一同位素质量: 414.17995559
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(CC1)C1CCSC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C1CSCC1)Cc1ccccc1
• InChI: InChI=1S/C23H30N2OS2/c1-24(23(26)20-9-13-27-16-20)22(15-18-5-3-2-4-6-18)19-7-11-25(12-8-19)21-10-14-28-17-21/h2-6,9,13,16,19,21-22H,7-8,10-12,14-15,17H2,1H3
• InChIKey: OSPLVQNQGWLPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl}thiophene-3-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(tetrahydro-3-thienyl)-4-piperidinyl]ethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9520306
• LogD (pH = 7.4): 2.429636
• Log P: 4.2487817
• 摩尔折射率: 121.0842 cm^3
• 极化性: 46.6479 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6