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

• ChemBase编号: 415941
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1cc(c(cc1)F)F
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H22F2N2O3/c1-15(2)9-20(7-6-16(15,22)10-23-3)14(21)19-11-4-5-12(17)13(18)8-11/h4-5,8,22H,6-7,9-10H2,1-3H3,(H,19,21)/t16-/m1/s1
• InChIKey: VXTLTJCQTRBZQA-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.006624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7766945
• LogD (pH = 7.4): 1.7766936
• Log P: 1.7766945
• 摩尔折射率: 83.2406 cm^3
• 极化性: 31.12693 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: 1.93
• LOG S: -3.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3