N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)thian-4-amine

• ChemBase编号: 319659
• 分子式: C22H30N4S
• 平均质量: 382.5654
• 单一同位素质量: 382.21911798
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC2CCSCC2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C22H30N4S/c1-18-5-2-3-7-21(18)25-11-13-26(14-12-25)22-19(6-4-10-23-22)17-24-20-8-15-27-16-9-20/h2-7,10,20,24H,8-9,11-17H2,1H3
• InChIKey: HNDSVDZAJLFESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)thian-4-amine
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)thian-4-amine
• 别名: ({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)tetrahydro-2H-thiopyran-4-ylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95834357
• LogD (pH = 7.4): 2.3137462
• Log P: 4.120745
• 摩尔折射率: 117.9341 cm^3
• 极化性: 44.634354 Å^3
• 极化表面积: 31.4 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: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.19
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5