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

• ChemBase编号: 864595
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CN[C@@H]1CC[C@H](CC1)O)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-4-2-5-16(12-15)13-22-11-3-10-20(25,19(22)24)14-21-17-6-8-18(23)9-7-17/h2,4-5,12,17-18,21,23,25H,3,6-11,13-14H2,1H3/t17-,18-,20?
• InChIKey: NGSGJKCYRLBQRJ-RSBROLRWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455689
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5757835
• LogD (pH = 7.4): -0.3983708
• Log P: 1.5795705
• 摩尔折射率: 98.2744 cm^3
• 极化性: 38.546124 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: 1.53
• LOG S: -3.21
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5