[(3S,5R)-1-(3,5-difluoro-4-methoxybenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 756315
• 分子式: C17H24F2N2O3
• 平均质量: 342.3808664
• 单一同位素质量: 342.17549908
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(F)c(c(c1)F)OC
• InChI: InChI=1S/C17H24F2N2O3/c1-20(2)7-11-4-12(10-22)9-21(8-11)17(23)13-5-14(18)16(24-3)15(19)6-13/h5-6,11-12,22H,4,7-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: CAZINGHHUHXFIY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(3,5-difluoro-4-methoxybenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(3,5-difluoro-4-methoxybenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(3,5-difluoro-4-methoxybenzoyl)-5-[(dimethylamino)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4863255
• LogD (pH = 7.4): -1.198099
• Log P: 0.89778537
• 摩尔折射率: 88.2976 cm^3
• 极化性: 33.10928 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5