[(3R,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 679657
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)c2c(cc(cc2F)OC)F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C19H26F2N2O3/c1-26-15-7-16(20)18(17(21)8-15)19(25)23-10-13(14(11-23)12-24)9-22-5-3-2-4-6-22/h7-8,13-14,24H,2-6,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: NZLKRUBXVBITJB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,6-difluoro-4-methoxybenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9947298
• LogD (pH = 7.4): -0.5195847
• Log P: 1.3035829
• 摩尔折射率: 95.8386 cm^3
• 极化性: 36.052372 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: 0.58
• LOG S: -2.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5