methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 724920
• 分子式: C18H27N3S2
• 平均质量: 349.55708
• 单一同位素质量: 349.16463988
• SMILES: c1(cc(sc1)CN(CCc1c(ncs1)C)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C18H27N3S2/c1-15-18(23-14-19-15)6-9-20(2)12-17-10-16(13-22-17)11-21-7-4-3-5-8-21/h10,13-14H,3-9,11-12H2,1-2H3
• InChIKey: XRMFHFMRMVDKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1779583
• LogD (pH = 7.4): 1.1559521
• Log P: 3.5550234
• 摩尔折射率: 101.2373 cm^3
• 极化性: 38.75631 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.29
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7