[3-(2-phenylethyl)-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 646556
• 分子式: C25H36N2OS
• 平均质量: 412.63114
• 单一同位素质量: 412.25483478
• SMILES: s1c(ccc1CN1CCCCC1)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(s1)CN1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H36N2OS/c28-21-25(14-12-22-8-3-1-4-9-22)13-7-17-27(20-25)19-24-11-10-23(29-24)18-26-15-5-2-6-16-26/h1,3-4,8-11,28H,2,5-7,12-21H2
• InChIKey: OFVMXDZNRVHGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenylethyl)-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl]methanol
• 别名: (3-(2-phenylethyl)-1-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80705744
• LogD (pH = 7.4): 2.4941177
• Log P: 5.0872364
• 摩尔折射率: 124.0428 cm^3
• 极化性: 48.354687 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -4.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8