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

• ChemBase编号: 525830
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CC1(CC1)CO)C)O
• Canonical SMILES: OCC1(CC1)CN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C20H29FN2O4/c1-22(12-19(14-24)7-8-19)13-20(26)6-3-9-23(18(20)25)11-15-10-16(27-2)4-5-17(15)21/h4-5,10,24,26H,3,6-9,11-14H2,1-2H3
• InChIKey: ZOMRUXRQYBDQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3069057
• LogD (pH = 7.4): -0.7187118
• Log P: 0.8994827
• 摩尔折射率: 100.6386 cm^3
• 极化性: 39.00838 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.44
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8