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

• ChemBase编号: 780054
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCC1CC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O2/c18-14-4-1-3-13(15(14)19)10-21-8-2-7-17(23,16(21)22)11-20-9-12-5-6-12/h1,3-4,12,20,23H,2,5-11H2
• InChIKey: LCFKPXGYBMHBFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4592285
• 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: 31.873636 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: -3.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6