N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine

• ChemBase编号: 835892
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(n(ccn1)C)CN(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: Cc1ccsc1CN(C1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C16H23N3S/c1-13-7-10-20-15(13)11-19(14-5-3-4-6-14)12-16-17-8-9-18(16)2/h7-10,14H,3-6,11-12H2,1-2H3
• InChIKey: FSGFBQKXEWCCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2604994
• LogD (pH = 7.4): 2.9220827
• Log P: 3.5984929
• 摩尔折射率: 84.7361 cm^3
• 极化性: 32.589657 Å^3
• 极化表面积: 21.06 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: 3.16
• LOG S: -3.0
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5