3-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)propan-1-ol

• ChemBase编号: 726134
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: c1(cc(sc1)CN1CCN(CC1)CCCO)CN1CCCCC1
• Canonical SMILES: OCCCN1CCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C18H31N3OS/c22-12-4-7-19-8-10-21(11-9-19)15-18-13-17(16-23-18)14-20-5-2-1-3-6-20/h13,16,22H,1-12,14-15H2
• InChIKey: KEWTZBFBTHNXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)propan-1-ol
• 别名: 3-(4-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperazin-1-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5476573
• LogD (pH = 7.4): -0.10339045
• Log P: 1.8362641
• 摩尔折射率: 99.3831 cm^3
• 极化性: 38.49741 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -0.88
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7