methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 787641
• 分子式: C19H30N4S
• 平均质量: 346.5333
• 单一同位素质量: 346.21911798
• SMILES: n1(c(ncc1)CCCN(Cc1sc(cc1)CN1CCCCC1)C)C
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)CCCc1nccn1C
• InChI: InChI=1S/C19H30N4S/c1-21(11-6-7-19-20-10-14-22(19)2)15-17-8-9-18(24-17)16-23-12-4-3-5-13-23/h8-10,14H,3-7,11-13,15-16H2,1-2H3
• InChIKey: HNTHAXJPGGNYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.89028
• LogD (pH = 7.4): 0.0055128965
• Log P: 3.1802459
• 摩尔折射率: 103.2049 cm^3
• 极化性: 39.6524 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.74
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8