1-(cyclopropylmethyl)-3-({[(3,5-difluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 853342
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1cc(cc(c1)F)F
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cc(F)cc(c1)F)CC1CC1
• InChI: InChI=1S/C17H22F2N2O2/c18-14-6-13(7-15(19)8-14)9-20-11-17(23)4-1-5-21(16(17)22)10-12-2-3-12/h6-8,12,20,23H,1-5,9-11H2
• InChIKey: MLLXVOWTYXCNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-({[(3,5-difluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-({[(3,5-difluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-{[(3,5-difluorobenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.90466577
• LogD (pH = 7.4): 0.8199641
• Log P: 1.7195783
• 摩尔折射率: 82.9243 cm^3
• 极化性: 31.875937 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: 2.59
• LOG S: -3.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6