methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 409741
• 分子式: C17H25N3S2
• 平均质量: 335.5305
• 单一同位素质量: 335.14898982
• SMILES: n1c(csc1C)CN(Cc1scc(c1)CN1CCCCC1)C
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H25N3S2/c1-14-18-16(13-21-14)10-19(2)11-17-8-15(12-22-17)9-20-6-4-3-5-7-20/h8,12-13H,3-7,9-11H2,1-2H3
• InChIKey: JODXQQUEORZMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6489813
• LogD (pH = 7.4): 1.8784639
• Log P: 3.2070894
• 摩尔折射率: 95.9148 cm^3
• 极化性: 36.995434 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 2.95
• LOG S: -3.16
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6