3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 465948
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O2/c21-19-6-4-5-16(11-19)7-8-20(25)23-13-17(18(14-23)15-24)12-22-9-2-1-3-10-22/h4-6,11,17-18,24H,1-3,7-10,12-15H2/t17-,18-/m1/s1
• InChIKey: LWGBDEIGYREQGZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-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): -1.589527
• LogD (pH = 7.4): -0.17562631
• Log P: 1.7432863
• 摩尔折射率: 97.8114 cm^3
• 极化性: 37.66362 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6