(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 413476
• 分子式: C17H25F3N4O2
• 平均质量: 374.4012096
• 单一同位素质量: 374.19296072
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O2/c18-17(19,20)6-1-12-2-7-21-16(22-12)24-10-5-14(15(26)11-24)23-8-3-13(25)4-9-23/h2,7,13-15,25-26H,1,3-6,8-11H2/t14-,15-/m1/s1
• InChIKey: FZAGNQIJCCEXJD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9685528
• LogD (pH = 7.4): -0.22179432
• Log P: 0.9577726
• 摩尔折射率: 91.9721 cm^3
• 极化性: 34.20448 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 0.88
• LOG S: -1.67
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5