1-(oxan-4-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 437310
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: s1c(ccc1CN1CCN(C2CCOCC2)CC1)CN1CCCC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H31N3OS/c1-2-8-20(7-1)15-18-3-4-19(24-18)16-21-9-11-22(12-10-21)17-5-13-23-14-6-17/h3-4,17H,1-2,5-16H2
• InChIKey: KAFZKAMNZZSYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(oxan-4-yl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-{[5-(pyrrolidin-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): -3.8901143
• LogD (pH = 7.4): -0.56237566
• Log P: 2.1154633
• 摩尔折射率: 101.884 cm^3
• 极化性: 39.685497 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: 2.42
• LOG S: -2.81
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5