1-(2,3-dimethylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 558641
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: n1c(csc1C)CNC1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1scc(n1)CNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C18H25N3S/c1-13-5-4-6-18(14(13)2)21-9-7-16(8-10-21)19-11-17-12-22-15(3)20-17/h4-6,12,16,19H,7-11H2,1-3H3
• InChIKey: NMPVEIBVDAGPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69738895
• LogD (pH = 7.4): 2.4586945
• Log P: 3.339693
• 摩尔折射率: 94.4649 cm^3
• 极化性: 35.972725 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.46
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4