1-(5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 546108
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H25N3O2S/c1-14(24)17-5-6-18(26-17)20(25)22-10-7-16(8-11-22)19-21-9-12-23(19)13-15-3-2-4-15/h5-6,9,12,15-16H,2-4,7-8,10-11,13H2,1H3
• InChIKey: DDZUNHBYTZHOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.686908
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9169734
• LogD (pH = 7.4): 2.566808
• Log P: 2.5973253
• 摩尔折射率: 102.638 cm^3
• 极化性: 38.889366 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5