methyl[1-(pyridin-3-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 529628
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: c1(cc(sc1)CN(C(c1cnccc1)C)C)CN1CCCC1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H25N3S/c1-15(17-6-5-7-19-11-17)20(2)13-18-10-16(14-22-18)12-21-8-3-4-9-21/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3
• InChIKey: NVDFIYJIRDLZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-3-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyridin-3-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-pyridin-3-yl-N-{[4-(pyrrolidin-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): -2.1403437
• LogD (pH = 7.4): 1.1953584
• Log P: 3.098094
• 摩尔折射率: 94.4488 cm^3
• 极化性: 36.57666 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: 2.35
• LOG S: -1.2
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6