1-(oxan-4-yl)-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 450619
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: c1(cc(sc1)CN1CCN(C2CCOCC2)CC1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1csc(c1)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H33N3OS/c1-2-6-21(7-3-1)15-18-14-20(25-17-18)16-22-8-10-23(11-9-22)19-4-12-24-13-5-19/h14,17,19H,1-13,15-16H2
• InChIKey: JYRVHHUAIZMRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(oxan-4-yl)-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3992403
• LogD (pH = 7.4): 0.053223748
• Log P: 2.4275925
• 摩尔折射率: 106.7009 cm^3
• 极化性: 41.525642 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.4
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5