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

• ChemBase编号: 327698
• 分子式: C19H24ClNOS
• 平均质量: 349.91796
• 单一同位素质量: 349.12671307
• SMILES: s1c(ccc1CN1CC(CCc2ccccc2)(CO)CCC1)Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(s1)Cl)CCc1ccccc1
• InChI: InChI=1S/C19H24ClNOS/c20-18-8-7-17(23-18)13-21-12-4-10-19(14-21,15-22)11-9-16-5-2-1-3-6-16/h1-3,5-8,22H,4,9-15H2
• InChIKey: XZEUQGPHDOVSQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070704
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4851618
• LogD (pH = 7.4): 4.246985
• Log P: 4.9330745
• 摩尔折射率: 97.5387 cm^3
• 极化性: 38.405148 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.33
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6