{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 414865
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(ncc(CN2CCC(C(c3sccc3)O)CC2)cn1)C1CCCCC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H29N3OS/c25-20(19-7-4-12-26-19)17-8-10-24(11-9-17)15-16-13-22-21(23-14-16)18-5-2-1-3-6-18/h4,7,12-14,17-18,20,25H,1-3,5-6,8-11,15H2
• InChIKey: JSFRCUZLDPMPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0566137
• LogD (pH = 7.4): 3.6413326
• Log P: 3.9299023
• 摩尔折射率: 106.8066 cm^3
• 极化性: 41.32831 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.22
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5