N-(1H-imidazol-4-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine

• ChemBase编号: 408654
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(c(ccs1)C)CN(Cc1nc[nH]c1)C1CCCC1
• Canonical SMILES: Cc1ccsc1CN(C1CCCC1)Cc1nc[nH]c1
• InChI: InChI=1S/C15H21N3S/c1-12-6-7-19-15(12)10-18(14-4-2-3-5-14)9-13-8-16-11-17-13/h6-8,11,14H,2-5,9-10H2,1H3,(H,16,17)
• InChIKey: DQUZYUXKDGWMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-4-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• IUPAC传统名: N-(1H-imidazol-4-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• 别名: N-(1H-imidazol-4-ylmethyl)-N-[(3-methyl-2-thienyl)methyl]cyclopentanamine

理论计算性质

JChem

• Acid pKa: 12.908352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6957144
• LogD (pH = 7.4): 2.327347
• Log P: 3.3831222
• 摩尔折射率: 79.9902 cm^3
• 极化性: 30.82785 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.14
• LOG S: -2.88
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5