1-[(2-chloro-4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 531355
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24ClFN2O/c18-16-10-15(19)5-4-14(16)11-21-9-3-6-17(22,13-21)12-20-7-1-2-8-20/h4-5,10,22H,1-3,6-9,11-13H2
• InChIKey: AXOJUGOQBNSARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2-chloro-4-fluorobenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2079301
• LogD (pH = 7.4): 0.2789363
• Log P: 2.7850623
• 摩尔折射率: 88.5751 cm^3
• 极化性: 34.33452 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.84
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4