(3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 713406
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C18H27FN2O/c1-13-10-15(19)4-5-17(13)20-8-6-16(7-9-20)21-11-14(2)18(3,22)12-21/h4-5,10,14,16,22H,6-9,11-12H2,1-3H3/t14-,18+/m1/s1
• InChIKey: ATYVHAROSMGTAD-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[1-(4-fluoro-2-methylphenyl)-4-piperidinyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.389216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68651885
• LogD (pH = 7.4): 0.17261581
• Log P: 2.7822192
• 摩尔折射率: 89.1088 cm^3
• 极化性: 33.828457 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.92
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2