3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 406346
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2ncsc2)CCC1
• Canonical SMILES: C1CN(Cc2cscn2)CC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H22N4S/c1-2-14(9-19(6-1)10-15-11-21-12-18-15)16-17-5-7-20(16)8-13-3-4-13/h5,7,11-14H,1-4,6,8-10H2
• InChIKey: GNDXBMIWHSDXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13587202
• LogD (pH = 7.4): 1.7134424
• Log P: 2.089365
• 摩尔折射率: 85.1633 cm^3
• 极化性: 32.83431 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.35
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5