1-(2-methylphenyl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 856597
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)c2cscc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccsc1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H27N3OS/c1-17-5-2-3-7-20(17)23-12-10-22(11-13-23)19-6-4-9-24(15-19)21(25)18-8-14-26-16-18/h2-3,5,7-8,14,16,19H,4,6,9-13,15H2,1H3
• InChIKey: LTRDBJWSYSSTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(2-methylphenyl)-4-[1-(3-thienylcarbonyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8305604
• LogD (pH = 7.4): 3.4530985
• Log P: 3.7875504
• 摩尔折射率: 108.8557 cm^3
• 极化性: 40.9635 Å^3
• 极化表面积: 26.79 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: 2.8
• LOG S: -4.41
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3