1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one

• ChemBase编号: 828867
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CN[C@@H]1CC[C@H](CC1)O)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN[C@@H]1CC[C@H](CC1)O)F
• InChI: InChI=1S/C20H29FN2O4/c1-27-17-7-8-18(21)14(11-17)12-23-10-2-9-20(26,19(23)25)13-22-15-3-5-16(24)6-4-15/h7-8,11,15-16,22,24,26H,2-6,9-10,12-13H2,1H3/t15-,16-,20?
• InChIKey: WVNSJYZRLISDHV-SKIQCWHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(trans-4-hydroxycyclohexyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45566
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1041741
• LogD (pH = 7.4): -0.9267615
• Log P: 1.0511798
• 摩尔折射率: 99.9128 cm^3
• 极化性: 39.00838 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6