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

• ChemBase编号: 825370
• 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)CCC)O
• Canonical SMILES: CCCC1(NCC2(O)CCCN(C2=O)Cc2cc(OC)ccc2F)CC1
• InChI: InChI=1S/C20H29FN2O3/c1-3-7-19(9-10-19)22-14-20(25)8-4-11-23(18(20)24)13-15-12-16(26-2)5-6-17(15)21/h5-6,12,22,25H,3-4,7-11,13-14H2,1-2H3
• InChIKey: MVVQBEQDMQFGCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7784996
• LogD (pH = 7.4): 0.48973036
• Log P: 2.35186
• 摩尔折射率: 98.2035 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8