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

• ChemBase编号: 420784
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)NCC2CCCCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NCC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c1-15-14-21(18(22)20-13-16-5-3-2-4-6-16)10-9-19(15,23)17-7-11-24-12-8-17/h15-17,23H,2-14H2,1H3,(H,20,22)/t15-,19+/m1/s1
• InChIKey: QDRUDZHLRKGDPL-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5644153
• LogD (pH = 7.4): 1.5644163
• Log P: 1.5644163
• 摩尔折射率: 94.9015 cm^3
• 极化性: 37.20203 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3