1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 723180
• 分子式: C18H17ClFN3OS
• 平均质量: 377.8634832
• 单一同位素质量: 377.07648908
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C18H17ClFN3OS/c19-16-15-13(20)2-1-3-14(15)25-17(16)18(24)23-7-4-12(5-8-23)10-22-9-6-21-11-22/h1-3,6,9,11-12H,4-5,7-8,10H2
• InChIKey: ITOZJGZIPLTDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(imidazol-1-ylmethyl)piperidine
• 别名: 1-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8695102
• LogD (pH = 7.4): 3.3337152
• Log P: 3.4021382
• 摩尔折射率: 97.2657 cm^3
• 极化性: 37.604534 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3