(3R,4R)-N-(3,4-dichlorophenyl)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide

• ChemBase编号: 502350
• 分子式: C18H24Cl2N2O3
• 平均质量: 387.30076
• 单一同位素质量: 386.116398
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H24Cl2N2O3/c1-12-11-22(7-6-18(12,24)13-4-8-25-9-5-13)17(23)21-14-2-3-15(19)16(20)10-14/h2-3,10,12-13,24H,4-9,11H2,1H3,(H,21,23)/t12-,18+/m1/s1
• InChIKey: HEXITYBJKPDCLY-XIKOKIGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6757908
• LogD (pH = 7.4): 2.67579
• Log P: 2.6757908
• 摩尔折射率: 100.3245 cm^3
• 极化性: 38.45424 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.76
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2