[(3R,5R)-1-(2-fluoro-4-methylbenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 695182
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C19H27FN2O3/c1-14-2-3-17(18(20)8-14)19(24)22-11-15(9-16(12-22)13-23)10-21-4-6-25-7-5-21/h2-3,8,15-16,23H,4-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: OQHDROQXLVMYJM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-fluoro-4-methylbenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-fluoro-4-methylbenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(2-fluoro-4-methylbenzoyl)-5-(4-morpholinylmethyl)-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): -0.5161748
• LogD (pH = 7.4): 0.98632944
• Log P: 1.2076757
• 摩尔折射率: 95.7337 cm^3
• 极化性: 36.25686 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.63
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4