(3R,4R)-N-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide

• ChemBase编号: 610976
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O5/c1-13-11-21(7-6-19(13,23)14-4-8-24-9-5-14)18(22)20-15-2-3-16-17(10-15)26-12-25-16/h2-3,10,13-14,23H,4-9,11-12H2,1H3,(H,20,22)/t13-,19+/m1/s1
• InChIKey: JJTMQXUTJUUYOY-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• 别名: (3R*,4R*)-N-1,3-benzodioxol-5-yl-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.417726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.090935
• LogD (pH = 7.4): 1.0909345
• Log P: 1.090935
• 摩尔折射率: 96.4818 cm^3
• 极化性: 37.131153 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 2