2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 537576
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H29FN2O2/c1-15-9-16(5-6-19(15)21)10-20(25)23-12-17(18(13-23)14-24)11-22-7-3-2-4-8-22/h5-6,9,17-18,24H,2-4,7-8,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: VAYODLXYLZIHKX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5206741
• LogD (pH = 7.4): -0.106773525
• Log P: 1.8121389
• 摩尔折射率: 98.2516 cm^3
• 极化性: 37.58798 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5