(3S,4S)-1-[4-(methylamino)pyrimidin-2-yl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 630863
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc(ccn1)NC)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-21-19-8-10-22-20(23-19)24-11-9-17(18(25)13-24)16-7-6-14-4-2-3-5-15(14)12-16/h2-8,10,12,17-18,25H,9,11,13H2,1H3,(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: DBHMVXLCPJOCPB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(methylamino)pyrimidin-2-yl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4-(methylamino)pyrimidin-2-yl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[4-(methylamino)pyrimidin-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: 2
• LogD (pH = 5.5): 1.949645
• LogD (pH = 7.4): 3.0157497
• Log P: 3.1675172
• 摩尔折射率: 102.1245 cm^3
• 极化性: 38.79165 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 4.34
• LOG S: -5.34
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3