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

• ChemBase编号: 823841
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(CN2CC(CCc3ccccc3)(CO)CCC2)cn1)N
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)N)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c20-18-21-11-17(12-22-18)13-23-10-4-8-19(14-23,15-24)9-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,24H,4,7-10,13-15H2,(H2,20,21,22)
• InChIKey: VNHSIFUZTKNNIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.057482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28886193
• LogD (pH = 7.4): 1.4751102
• Log P: 2.1765022
• 摩尔折射率: 97.9948 cm^3
• 极化性: 37.18825 Å^3
• 极化表面积: 75.27 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.51
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6