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

• ChemBase编号: 787394
• 分子式: C19H31N3S2
• 平均质量: 365.59954
• 单一同位素质量: 365.19594001
• SMILES: c1(cc(sc1)CN1CCN(C2CCSCC2)CC1)CN1CCCC1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H31N3S2/c1-2-6-20(5-1)14-17-13-19(24-16-17)15-21-7-9-22(10-8-21)18-3-11-23-12-4-18/h13,16,18H,1-12,14-15H2
• InChIKey: XPZWKADNTHWBRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0950825
• LogD (pH = 7.4): 0.31052402
• Log P: 2.874498
• 摩尔折射率: 108.0775 cm^3
• 极化性: 42.058807 Å^3
• 极化表面积: 9.72 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: 1.66
• LOG S: -2.27
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5