N-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 394312
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1)NC(=O)C)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)10-16-12-21(9-8-19(16,4)24)18(23)15-6-5-7-17(11-15)20-14(3)22/h5-7,11,13,16,24H,8-10,12H2,1-4H3,(H,20,22)/t16-,19+/m0/s1
• InChIKey: NEEQLNLQSDFJOB-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}acetamide
• 别名: N-(3-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.912266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7630647
• LogD (pH = 7.4): 1.7630647
• Log P: 1.7630649
• 摩尔折射率: 96.3223 cm^3
• 极化性: 36.348 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.03
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4