[(3R,5R)-1-(2-fluoro-6-methoxybenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 785967
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)c2c(F)cccc2OC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C19H27FN2O3/c1-25-17-6-4-5-16(20)18(17)19(24)22-11-14(9-15(12-22)13-23)10-21-7-2-3-8-21/h4-6,14-15,23H,2-3,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: ABPUVJXVSHPUBC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-fluoro-6-methoxybenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-fluoro-6-methoxybenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(2-fluoro-6-methoxybenzoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2154205
• LogD (pH = 7.4): -0.9043835
• Log P: 1.1608809
• 摩尔折射率: 95.6222 cm^3
• 极化性: 36.31752 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: 0.44
• LOG S: -2.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5