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

• ChemBase编号: 457442
• 分子式: C23H30N2OS2
• 平均质量: 414.6271
• 单一同位素质量: 414.17995559
• SMILES: C(=O)(N(C(C1CCN(CC1)C1CCSC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C1CSCC1)Cc1ccccc1
• InChI: InChI=1S/C23H30N2OS2/c1-24(23(26)22-8-5-14-28-22)21(16-18-6-3-2-4-7-18)19-9-12-25(13-10-19)20-11-15-27-17-20/h2-8,14,19-21H,9-13,15-17H2,1H3
• InChIKey: DNSTVENCJDZHOE-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-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(tetrahydro-3-thienyl)-4-piperidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.08447
• LogD (pH = 7.4): 2.5620756
• Log P: 4.381221
• 摩尔折射率: 120.8683 cm^3
• 极化性: 46.653534 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: -4.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6