1-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 575419
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(C#N)CC1)O
• Canonical SMILES: N#CC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H26FN3O3/c1-27-17-3-4-18(21)16(11-17)13-24-8-2-7-20(26,19(24)25)14-23-9-5-15(12-22)6-10-23/h3-4,11,15,26H,2,5-10,13-14H2,1H3
• InChIKey: AAQHGNBWKGJQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperidine-4-carbonitrile
• 别名: 1-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.441775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6283312
• LogD (pH = 7.4): 0.1378715
• Log P: 1.1527352
• 摩尔折射率: 99.885 cm^3
• 极化性: 38.230515 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.22
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5