1-[(5-cyclopentylthiophen-2-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 631279
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: s1c(ccc1CN1CCN(Cc2ncccc2C)CC1)C1CCCC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C21H29N3S/c1-17-5-4-10-22-20(17)16-24-13-11-23(12-14-24)15-19-8-9-21(25-19)18-6-2-3-7-18/h4-5,8-10,18H,2-3,6-7,11-16H2,1H3
• InChIKey: URVPMFNLGRGWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentylthiophen-2-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-cyclopentylthiophen-2-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(5-cyclopentyl-2-thienyl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2203805
• LogD (pH = 7.4): 3.9946134
• Log P: 4.5791974
• 摩尔折射率: 105.9671 cm^3
• 极化性: 41.220833 Å^3
• 极化表面积: 19.37 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: 3.05
• LOG S: -2.09
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5