N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-N-(thian-4-yl)propanamide

• ChemBase编号: 562256
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N(C2CCSCC2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C20H31N3OS/c1-17-4-3-5-19(16-17)23-12-10-22(11-13-23)9-6-20(24)21(2)18-7-14-25-15-8-18/h3-5,16,18H,6-15H2,1-2H3
• InChIKey: FWDGCUVZUWADLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-N-(thian-4-yl)propanamide
• IUPAC传统名: N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-N-(thian-4-yl)propanamide
• 别名: N-methyl-3-[4-(3-methylphenyl)-1-piperazinyl]-N-(tetrahydro-2H-thiopyran-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0710712
• LogD (pH = 7.4): 1.8439783
• Log P: 2.6498964
• 摩尔折射率: 108.4306 cm^3
• 极化性: 41.517696 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: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5