2-(3-fluorophenoxy)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 495906
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C19H27FN2O3/c20-17-4-3-5-18(9-17)25-14-19(24)22-11-15(8-16(12-22)13-23)10-21-6-1-2-7-21/h3-5,9,15-16,23H,1-2,6-8,10-14H2/t15-,16+/m1/s1
• InChIKey: GAHAEUDOXIKVHT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3S*,5R*)-1-[(3-fluorophenoxy)acetyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.400384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4151711
• LogD (pH = 7.4): -1.1666653
• Log P: 0.98128134
• 摩尔折射率: 94.4506 cm^3
• 极化性: 36.52639 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.81
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6