3-fluoro-5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 431422
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C19H24FN3O2/c20-18-7-14(9-21)6-17(8-18)19(25)23-11-15(5-16(12-23)13-24)10-22-3-1-2-4-22/h6-8,15-16,24H,1-5,10-13H2/t15-,16+/m1/s1
• InChIKey: JFLZFUIFWKGIRW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[(3S*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2112923
• LogD (pH = 7.4): -0.9286562
• Log P: 1.1746484
• 摩尔折射率: 94.8806 cm^3
• 极化性: 35.623013 Å^3
• 极化表面积: 67.57 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: 0.12
• LOG S: -3.4
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4