1-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

• ChemBase编号: 854519
• 分子式: C20H33N3S
• 平均质量: 347.56112
• 单一同位素质量: 347.23951907
• SMILES: s1c(ccc1CN1CC(N2CCN(CC2)C)CC1)C1CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C20H33N3S/c1-21-11-13-23(14-12-21)18-9-10-22(15-18)16-19-7-8-20(24-19)17-5-3-2-4-6-17/h7-8,17-18H,2-6,9-16H2,1H3
• InChIKey: OMNUJLIHFVINGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• 别名: 1-{1-[(5-cyclohexyl-2-thienyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5442272
• LogD (pH = 7.4): 1.6085185
• Log P: 3.8889186
• 摩尔折射率: 104.1791 cm^3
• 极化性: 40.768005 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.92
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4