(1s,4s)-4-(3-benzoylpiperidine-1-carbonyl)cyclohexan-1-ol

• ChemBase编号: 841006
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H25NO3/c21-17-10-8-15(9-11-17)19(23)20-12-4-7-16(13-20)18(22)14-5-2-1-3-6-14/h1-3,5-6,15-17,21H,4,7-13H2/t15-,16?,17+
• InChIKey: RPRJRPXZEKRCRG-KXOWAINCSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(3-benzoylpiperidine-1-carbonyl)cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-(3-benzoylpiperidine-1-carbonyl)cyclohexan-1-ol
• 别名: {1-[(cis-4-hydroxycyclohexyl)carbonyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.39444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1271033
• LogD (pH = 7.4): 2.1271045
• Log P: 2.1271048
• 摩尔折射率: 89.176 cm^3
• 极化性: 34.6907 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.01
• LOG S: -3.22
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3