1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one

• ChemBase编号: 668530
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CN[C@@H]1CC[C@H](CC1)O)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O3/c20-16-7-2-13(10-17(16)21)11-23-9-1-8-19(26,18(23)25)12-22-14-3-5-15(24)6-4-14/h2,7,10,14-15,22,24,26H,1,3-6,8-9,11-12H2/t14-,15-,19?
• InChIKey: FPHICIHAPDORHX-VNHLFDKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8038011
• LogD (pH = 7.4): -0.6263883
• Log P: 1.351553
• 摩尔折射率: 93.666 cm^3
• 极化性: 36.19783 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -3.35
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5