(4S)-N-cyclopentyl-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

• ChemBase编号: 499914
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: C(=O)(N1CC([C@](CC1)(O)C)(C)C)NC1CCCC1
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)NC1CCCC1
• InChI: InChI=1S/C14H26N2O2/c1-13(2)10-16(9-8-14(13,3)18)12(17)15-11-6-4-5-7-11/h11,18H,4-10H2,1-3H3,(H,15,17)/t14-/m0/s1
• InChIKey: RGVNVUUTGQQFTE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-cyclopentyl-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-cyclopentyl-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• 别名: (4S)-N-cyclopentyl-4-hydroxy-3,3,4-trimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.467748
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2322048
• LogD (pH = 7.4): 1.2322075
• Log P: 1.2322077
• 摩尔折射率: 71.3677 cm^3
• 极化性: 28.026926 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1