N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentanamine

• ChemBase编号: 852394
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: c1(c(ccs1)C)CN(Cc1ccncc1)C1CCCC1
• Canonical SMILES: Cc1ccsc1CN(C1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C17H22N2S/c1-14-8-11-20-17(14)13-19(16-4-2-3-5-16)12-15-6-9-18-10-7-15/h6-11,16H,2-5,12-13H2,1H3
• InChIKey: RHOJHWNGCDEWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentanamine
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentanamine
• 别名: N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8566696
• LogD (pH = 7.4): 2.250952
• Log P: 4.202448
• 摩尔折射率: 85.4007 cm^3
• 极化性: 33.12609 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.24
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5