N-[3-(1,3-thiazol-4-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 496400
• 分子式: C20H21N3OS2
• 平均质量: 383.53024
• 单一同位素质量: 383.11260431
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccsc1)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C20H21N3OS2/c24-20(16-4-7-23(8-5-16)11-15-6-9-25-12-15)22-18-3-1-2-17(10-18)19-13-26-14-21-19/h1-3,6,9-10,12-14,16H,4-5,7-8,11H2,(H,22,24)
• InChIKey: HSYNTNSUHFEKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-thiazol-4-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(1,3-thiazol-4-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-[3-(1,3-thiazol-4-yl)phenyl]-1-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9619608
• LogD (pH = 7.4): 2.6995075
• Log P: 3.8943655
• 摩尔折射率: 108.3383 cm^3
• 极化性: 42.17306 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5