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

• ChemBase编号: 542432
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC2CCSCC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C22H30N4OS/c1-27-21-7-3-2-6-20(21)25-11-13-26(14-12-25)22-18(5-4-10-23-22)17-24-19-8-15-28-16-9-19/h2-7,10,19,24H,8-9,11-17H2,1H3
• InChIKey: BKZXYPYRIIVUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29059142
• LogD (pH = 7.4): 1.6426967
• Log P: 3.4496524
• 摩尔折射率: 119.3561 cm^3
• 极化性: 45.371292 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.02
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 5