1-(5-chlorothiophene-2-carbonyl)-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 449067
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sc(cc2)Cl)CC1)CC1CC1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H20ClN3OS/c18-15-4-3-14(23-15)17(22)20-8-5-13(6-9-20)16-19-7-10-21(16)11-12-1-2-12/h3-4,7,10,12-13H,1-2,5-6,8-9,11H2
• InChIKey: DAFZPHFYHUTMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chlorothiophene-2-carbonyl)-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-chlorothiophene-2-carbonyl)-4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-chloro-2-thienyl)carbonyl]-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5523584
• LogD (pH = 7.4): 3.202193
• Log P: 3.2327106
• 摩尔折射率: 91.8148 cm^3
• 极化性: 35.246803 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: 2.64
• LOG S: -4.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4