(1s,4s)-4-hydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]cyclohexane-1-carboxamide

• ChemBase编号: 701075
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(N1CCOCC1)(CNC(=O)[C@@H]1CC[C@@H](CC1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c22-15-6-4-14(5-7-15)18(23)20-13-17(16-3-1-2-8-19-16)21-9-11-24-12-10-21/h1-3,8,14-15,17,22H,4-7,9-13H2,(H,20,23)/t14-,15+,17?
• InChIKey: CESCSZPSQFWIIK-FKEKPDDDSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.489122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43114477
• LogD (pH = 7.4): 0.51929516
• Log P: 0.52054435
• 摩尔折射率: 91.0067 cm^3
• 极化性: 35.9653 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -0.71
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5