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

• ChemBase编号: 504055
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCC1CC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O2/c18-14-5-4-13(8-15(14)19)10-21-7-1-6-17(23,16(21)22)11-20-9-12-2-3-12/h4-5,8,12,20,23H,1-3,6-7,9-11H2
• InChIKey: XQPOQPWPQWWPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4571344
• LogD (pH = 7.4): -0.38273227
• Log P: 1.7195783
• 摩尔折射率: 82.9243 cm^3
• 极化性: 31.873777 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: 2.28
• LOG S: -3.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6