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

• ChemBase编号: 665152
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: c1(cc(sc1)CN1CCC(c2cc(O)ccc2)CC1)CN1CCCCC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H30N2OS/c25-21-6-4-5-20(14-21)19-7-11-24(12-8-19)16-22-13-18(17-26-22)15-23-9-2-1-3-10-23/h4-6,13-14,17,19,25H,1-3,7-12,15-16H2
• InChIKey: JOXDGWOQNDDMOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.126142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2217265
• LogD (pH = 7.4): 2.067383
• Log P: 4.260656
• 摩尔折射率: 110.9418 cm^3
• 极化性: 42.8003 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.32
• LOG S: -3.15
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5