4-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 769118
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(=O)CN2CC(=O)NCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H29N3O4/c1-13-10-20(16(22)12-19-7-5-18-15(21)11-19)6-4-17(13,23)14-2-8-24-9-3-14/h13-14,23H,2-12H2,1H3,(H,18,21)/t13-,17+/m1/s1
• InChIKey: MVOVDKJIMGVZRY-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.873226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9320929
• LogD (pH = 7.4): -1.8268292
• Log P: -1.8253071
• 摩尔折射率: 89.8466 cm^3
• 极化性: 35.16452 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.91
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3