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

• ChemBase编号: 467820
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C18H25FN2O3/c1-4-9-20(2)13-18(23)8-5-10-21(17(18)22)12-14-11-15(24-3)6-7-16(14)19/h4,6-7,11,23H,1,5,8-10,12-13H2,2-3H3
• InChIKey: NMQSPLBOWXJZKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2035803
• LogD (pH = 7.4): 0.5267451
• Log P: 1.7529256
• 摩尔折射率: 91.6865 cm^3
• 极化性: 35.160213 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.84
• LOG S: -3.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7