(3S,4R)-4-methyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl}piperidine-3,4-diol

• ChemBase编号: 446829
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: N1(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3)CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O3/c1-17(27)6-9-24(11-14(17)25)16(26)12-4-7-23(8-5-12)15-3-2-13(10-22-15)18(19,20)21/h2-3,10,12,14,25,27H,4-9,11H2,1H3/t14-,17+/m0/s1
• InChIKey: USNNKLQSAXWBDS-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}carbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.76445323
• LogD (pH = 7.4): 0.9546722
• Log P: 0.957785
• 摩尔折射率: 94.074 cm^3
• 极化性: 34.88417 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.57
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3