1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[1-(propan-2-yl)cyclopropyl]amino}methyl)piperidin-2-one

• ChemBase编号: 566215
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1(CC1)C(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1(CC1)C(C)C)F
• InChI: InChI=1S/C20H29FN2O3/c1-14(2)19(8-9-19)22-13-20(25)7-4-10-23(18(20)24)12-15-11-16(26-3)5-6-17(15)21/h5-6,11,14,22,25H,4,7-10,12-13H2,1-3H3
• InChIKey: IOIHTWKYALPJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[1-(propan-2-yl)cyclopropyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1-isopropylcyclopropyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(1-isopropylcyclopropyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4559765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88453054
• LogD (pH = 7.4): 0.28681308
• Log P: 2.2722642
• 摩尔折射率: 98.0741 cm^3
• 极化性: 38.356785 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7