3-{[(cyclopropylmethyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 776018
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCC1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCC1CC1
• InChI: InChI=1S/C17H23FN2O2/c18-15-6-4-14(5-7-15)11-20-9-1-8-17(22,16(20)21)12-19-10-13-2-3-13/h4-7,13,19,22H,1-3,8-12H2
• InChIKey: IDKIBJPOBMYXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(cyclopropylmethyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(cyclopropylmethyl)amino]methyl}-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.459258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5998362
• LogD (pH = 7.4): -0.5254342
• Log P: 1.5768764
• 摩尔折射率: 82.7079 cm^3
• 极化性: 32.150177 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6