(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 693627
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)C1CCN(CC1)c1ccc(cc1)F)CCc1ccccn1
• InChI: InChI=1S/C24H33FN4O/c1-27(14-9-20-4-2-3-13-26-20)23-12-17-29(18-24(23)30)22-10-15-28(16-11-22)21-7-5-19(25)6-8-21/h2-8,13,22-24,30H,9-12,14-18H2,1H3/t23-,24-/m1/s1
• InChIKey: GNDZJMCTOLJAEK-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1'-(4-fluorophenyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.224217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4776134
• LogD (pH = 7.4): 0.1080697
• Log P: 2.4125946
• 摩尔折射率: 119.3352 cm^3
• 极化性: 45.89219 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.67
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6