1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 634503
• 分子式: C15H16ClN3OS
• 平均质量: 321.82504
• 单一同位素质量: 321.07026083
• SMILES: N1(C(=O)Cc2cscc2)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C15H16ClN3OS/c16-13-1-2-14(17-10-13)18-4-6-19(7-5-18)15(20)9-12-3-8-21-11-12/h1-3,8,10-11H,4-7,9H2
• InChIKey: AFSDIPYOHABKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 1-(5-chloro-2-pyridinyl)-4-(3-thienylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7187035
• LogD (pH = 7.4): 2.7504933
• Log P: 2.750915
• 摩尔折射率: 85.597 cm^3
• 极化性: 32.250473 Å^3
• 极化表面积: 36.44 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: 2.38
• LOG S: -3.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3