1-{[2-(cyclopentyloxy)phenyl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 586498
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1c(csc1C)CN1CCN(Cc2c(OC3CCCC3)cccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C21H29N3OS/c1-17-22-19(16-26-17)15-24-12-10-23(11-13-24)14-18-6-2-5-9-21(18)25-20-7-3-4-8-20/h2,5-6,9,16,20H,3-4,7-8,10-15H2,1H3
• InChIKey: DZWJQRPPMWPONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-[2-(cyclopentyloxy)benzyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8343098
• LogD (pH = 7.4): 3.3302047
• Log P: 3.5465953
• 摩尔折射率: 107.2667 cm^3
• 极化性: 41.980133 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.25
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6