{3-[(3-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 506200
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: N1(c2ncccn2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O/c18-15-5-1-4-14(10-15)11-17(13-22)6-2-9-21(12-17)16-19-7-3-8-20-16/h1,3-5,7-8,10,22H,2,6,9,11-13H2
• InChIKey: FXMCEQFEKZACMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-pyrimidin-2-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3293324
• LogD (pH = 7.4): 3.3315232
• Log P: 3.3315513
• 摩尔折射率: 89.3841 cm^3
• 极化性: 33.842167 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.57
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4