(3S,4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 681323
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(ncc(CN2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cn1)N(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C22H26N4O/c1-25(2)22-23-12-16(13-24-22)14-26-10-9-20(21(27)15-26)19-8-7-17-5-3-4-6-18(17)11-19/h3-8,11-13,20-21,27H,9-10,14-15H2,1-2H3/t20-,21+/m0/s1
• InChIKey: QVFGPIZQSBOFJF-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7068442
• LogD (pH = 7.4): 2.450223
• Log P: 3.0416782
• 摩尔折射率: 110.1599 cm^3
• 极化性: 42.88322 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.16
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4