(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 634558
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1cnc(nc1)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1cnc(nc1)N
• InChI: InChI=1S/C20H22N4O/c21-20-22-10-14(11-23-20)12-24-8-7-18(19(25)13-24)17-6-5-15-3-1-2-4-16(15)9-17/h1-6,9-11,18-19,25H,7-8,12-13H2,(H2,21,22,23)/t18-,19+/m0/s1
• InChIKey: IUFITAKXRUNFSE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.460859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24045096
• LogD (pH = 7.4): 1.5049618
• Log P: 2.1047084
• 摩尔折射率: 100.4317 cm^3
• 极化性: 39.19176 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.49
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3