1-{[(3R,4R)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 837026
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cc(c(cc1)F)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H29FN2O2/c1-14-8-15(2-3-19(14)20)9-22-11-16(17(12-22)13-23)10-21-6-4-18(24)5-7-21/h2-3,8,16-18,23-24H,4-7,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: TZIGAKHKQVDRGC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(4-fluoro-3-methylbenzyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.9814825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0991764
• LogD (pH = 7.4): -1.395833
• Log P: 0.94307137
• 摩尔折射率: 95.4534 cm^3
• 极化性: 36.678566 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 0.64
• LOG S: -1.19
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5