(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-ol

• ChemBase编号: 350220
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1([C@H]2[C@@H](CN(Cc3c4c(c(cc3)OC)cccc4)CC2)O)CCC(CC1)O
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C22H30N2O3/c1-27-22-7-6-16(18-4-2-3-5-19(18)22)14-23-11-10-20(21(26)15-23)24-12-8-17(25)9-13-24/h2-7,17,20-21,25-26H,8-15H2,1H3/t20-,21-/m1/s1
• InChIKey: VTVAEXRPNGFTEQ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(4-methoxy-1-naphthyl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3333538
• LogD (pH = 7.4): -0.7549641
• Log P: 1.4010191
• 摩尔折射率: 107.7866 cm^3
• 极化性: 43.4627 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.58
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 3