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

• ChemBase编号: 406173
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(CN[C@@H]1CC[C@H](CC1)O)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c22-17-9-7-16(8-10-17)20-14-19(24)11-4-12-21(18(19)23)13-15-5-2-1-3-6-15/h15-17,20,22,24H,1-14H2/t16-,17-,19?
• InChIKey: KBLZIHRIBPCUTA-JHNFVTJISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457125
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6993964
• LogD (pH = 7.4): -0.52199
• Log P: 1.4559593
• 摩尔折射率: 94.3656 cm^3
• 极化性: 37.515747 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: 2.01
• LOG S: -2.94
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5