N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(4-methylphenyl)piperidin-4-amine

• ChemBase编号: 544575
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(c(nns1)C)CN(C1CCN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCC(CC1)N(Cc1snnc1C)C
• InChI: InChI=1S/C17H24N4S/c1-13-4-6-16(7-5-13)21-10-8-15(9-11-21)20(3)12-17-14(2)18-19-22-17/h4-7,15H,8-12H2,1-3H3
• InChIKey: FLGOFEWLRAEHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(4-methylphenyl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(4-methylphenyl)piperidin-4-amine
• 别名: N-methyl-1-(4-methylphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.848717
• LogD (pH = 7.4): 2.6167653
• Log P: 3.1985376
• 摩尔折射率: 94.2651 cm^3
• 极化性: 35.1972 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.88
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4