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

• ChemBase编号: 355578
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1ccc(cc1C)CN1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H26N4S/c1-16-3-4-18(11-17(16)2)12-24-8-5-19(6-9-24)21-22-7-10-25(21)13-20-14-26-15-23-20/h3-4,7,10-11,14-15,19H,5-6,8-9,12-13H2,1-2H3
• InChIKey: VPUBMIKOIMOTSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.038901977
• LogD (pH = 7.4): 2.2105975
• Log P: 3.904196
• 摩尔折射率: 108.0703 cm^3
• 极化性: 41.15525 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: 2.81
• LOG S: -3.26
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5