(3S,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 643202
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(c2cc(ncn2)COC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COCc1ncnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-26-13-18-11-21(23-14-22-18)24-9-8-19(20(25)12-24)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10-11,14,19-20,25H,8-9,12-13H2,1H3/t19-,20+/m0/s1
• InChIKey: YAWMELSQUDGITM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.448158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9611592
• LogD (pH = 7.4): 2.9730477
• Log P: 2.9732015
• 摩尔折射率: 103.0296 cm^3
• 极化性: 40.17366 Å^3
• 极化表面积: 58.48 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: 2.85
• LOG S: -4.18
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4