(4S)-N-(cyclohexylmethyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

• ChemBase编号: 848401
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)NCC2CCCCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C17H32N2O3/c1-16(2)12-19(10-9-17(16,21)13-22-3)15(20)18-11-14-7-5-4-6-8-14/h14,21H,4-13H2,1-3H3,(H,18,20)/t17-/m1/s1
• InChIKey: VRHDFRGDLKTKGM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-(cyclohexylmethyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-(cyclohexylmethyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• 别名: (4S)-N-(cyclohexylmethyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.543073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5880038
• LogD (pH = 7.4): 1.5880052
• Log P: 1.5880055
• 摩尔折射率: 86.9944 cm^3
• 极化性: 34.24924 Å^3
• 极化表面积: 61.8 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: 2.96
• LOG S: -4.01
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4