(1s,4s)-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 608954
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H32N2O2/c1-22(21(25)19-7-9-20(24)10-8-19)15-18-11-13-23(14-12-18)16-17-5-3-2-4-6-17/h2-6,18-20,24H,7-16H2,1H3/t19-,20+
• InChIKey: FKCLJIZSQFQINQ-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
• 别名: cis-N-[(1-benzyl-4-piperidinyl)methyl]-4-hydroxy-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.839063
• LogD (pH = 7.4): 0.75996226
• Log P: 2.3557274
• 摩尔折射率: 102.0127 cm^3
• 极化性: 39.851284 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5