1-(cyclopropylmethyl)-3-({[(2,3-difluoro-4-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 724237
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(c(c1F)F)C)CC1CC1
• InChI: InChI=1S/C18H24F2N2O2/c1-12-3-6-14(16(20)15(12)19)9-21-11-18(24)7-2-8-22(17(18)23)10-13-4-5-13/h3,6,13,21,24H,2,4-5,7-11H2,1H3
• InChIKey: GPADPRQYEAMUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-({[(2,3-difluoro-4-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-({[(2,3-difluoro-4-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-{[(2,3-difluoro-4-methylbenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12340237
• LogD (pH = 7.4): 1.6029623
• Log P: 2.2329996
• 摩尔折射率: 87.9655 cm^3
• 极化性: 33.629944 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6