N-methyl-N-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)thian-4-amine

• ChemBase编号: 639754
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: c1(CN(C2CCSCC2)C)c(OCCN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN(C1CCSCC1)C
• InChI: InChI=1S/C20H33N3OS/c1-21-9-11-23(12-10-21)13-14-24-20-6-4-3-5-18(20)17-22(2)19-7-15-25-16-8-19/h3-6,19H,7-17H2,1-2H3
• InChIKey: DUPNJFLORTTZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)thian-4-amine
• IUPAC传统名: N-methyl-N-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)thian-4-amine
• 别名: N-methyl-N-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3217514
• LogD (pH = 7.4): 0.09073412
• Log P: 2.4753957
• 摩尔折射率: 109.5862 cm^3
• 极化性: 42.99139 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.6
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7