1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 527553
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCCC1(O)CCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCC1(O)CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN2O3/c21-17-7-2-1-6-16(17)14-23-13-5-10-20(26,18(23)24)15-22-12-11-19(25)8-3-4-9-19/h1-2,6-7,22,25-26H,3-5,8-15H2
• InChIKey: SFFQXZYMLDFZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• 摩尔折射率: 98.2264 cm^3
• 极化性: 38.302578 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.451463
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6476012
• LogD (pH = 7.4): -0.27735642
• Log P: 1.4446274

Provided by Chembridge

• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.87