3-{[butyl(methyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 625076
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCCC)C)O
• Canonical SMILES: CCCCN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C19H29FN2O3/c1-4-5-10-21(2)14-19(24)9-6-11-22(18(19)23)13-15-12-16(25-3)7-8-17(15)20/h7-8,12,24H,4-6,9-11,13-14H2,1-3H3
• InChIKey: YMXCHJVOKCQQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0484802
• LogD (pH = 7.4): 0.2080656
• Log P: 2.3455749
• 摩尔折射率: 96.3974 cm^3
• 极化性: 37.24125 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8