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

• ChemBase编号: 475632
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-27-15-22-23-11-16(12-24-22)13-25-9-8-20(21(26)14-25)19-7-6-17-4-2-3-5-18(17)10-19/h2-7,10-12,20-21,26H,8-9,13-15H2,1H3/t20-,21+/m0/s1
• InChIKey: BUTHJCKYVYBIDD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(methoxymethyl)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): 0.3201546
• LogD (pH = 7.4): 2.0408125
• Log P: 2.5398908
• 摩尔折射率: 106.8631 cm^3
• 极化性: 42.418602 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.52
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5