(3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 735818
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nc(ccn1)OC)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COc1ccnc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-25-19-8-10-21-20(22-19)23-11-9-17(18(24)13-23)16-7-6-14-4-2-3-5-15(14)12-16/h2-8,10,12,17-18,24H,9,11,13H2,1H3/t17-,18+/m0/s1
• InChIKey: UGLYQKYRCKSQJE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methoxypyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(4-methoxypyrimidin-2-yl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.4454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4897292
• LogD (pH = 7.4): 3.5364358
• Log P: 3.5370677
• 摩尔折射率: 98.3939 cm^3
• 极化性: 38.32412 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 4.29
• LOG S: -5.31
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3