1-[(2-methylphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine

• ChemBase编号: 680622
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: c1(ncc(s1)CN1CCN(Cc2c(C)cccc2)CC1)N1CCCC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H28N4S/c1-17-6-2-3-7-18(17)15-22-10-12-23(13-11-22)16-19-14-21-20(25-19)24-8-4-5-9-24/h2-3,6-7,14H,4-5,8-13,15-16H2,1H3
• InChIKey: BKMNEJNNKXJDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• 别名: 1-(2-methylbenzyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.591584
• LogD (pH = 7.4): 3.346481
• Log P: 3.9889803
• 摩尔折射率: 106.74 cm^3
• 极化性: 40.604618 Å^3
• 极化表面积: 22.61 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: 1.44
• LOG S: -2.02
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5