3-fluoro-5-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 736452
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H22FN3O2/c19-16-9-14(11-20)8-15(10-16)17(23)22-7-3-4-18(24,13-22)12-21-5-1-2-6-21/h8-10,24H,1-7,12-13H2
• InChIKey: VNFXQYACTMBXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.021583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9244486
• LogD (pH = 7.4): -0.4828023
• Log P: 1.3937095
• 摩尔折射率: 89.821 cm^3
• 极化性: 33.78967 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.38
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3