4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 567425
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sccc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1cccs1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H21N3OS/c21-17(15-2-1-11-22-15)19-8-5-14(6-9-19)16-18-7-10-20(16)12-13-3-4-13/h1-2,7,10-11,13-14H,3-6,8-9,12H2
• InChIKey: RVQUZNRSQQQRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-thienylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7823178
• LogD (pH = 7.4): 2.4321523
• Log P: 2.4626698
• 摩尔折射率: 87.8501 cm^3
• 极化性: 33.28405 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4