1-[4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 384876
• 分子式: C22H28ClN3OS
• 平均质量: 417.99522
• 单一同位素质量: 417.16416121
• SMILES: c1(scc(c1)CN1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H28ClN3OS/c1-17(27)22-12-18(16-28-22)14-24-7-3-6-21(15-24)26-10-8-25(9-11-26)20-5-2-4-19(23)13-20/h2,4-5,12-13,16,21H,3,6-11,14-15H2,1H3
• InChIKey: HPUQZULSARWRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8727181
• LogD (pH = 7.4): 3.6267958
• Log P: 4.211665
• 摩尔折射率: 118.4771 cm^3
• 极化性: 45.335922 Å^3
• 极化表面积: 26.79 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: 4.01
• LOG S: -3.59
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5