1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one

• ChemBase编号: 543764
• 分子式: C19H26FNO2
• 平均质量: 319.4136432
• 单一同位素质量: 319.1947573
• SMILES: N1(C(=O)CCc2c(F)cccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1ccccc1F)CC1CC1
• InChI: InChI=1S/C19H26FNO2/c20-17-5-2-1-4-16(17)8-9-18(23)21-11-3-10-19(13-21,14-22)12-15-6-7-15/h1-2,4-5,15,22H,3,6-14H2
• InChIKey: ZKSUZWGKDBEXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• 别名: {3-(cyclopropylmethyl)-1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.863673
• LogD (pH = 7.4): 2.8636734
• Log P: 2.8636734
• 摩尔折射率: 88.5334 cm^3
• 极化性: 34.2967 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.29
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6