(1r,4r)-4-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 664706
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NC[C@H]1CC[C@H](C(=O)N)CC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N)C
• InChI: InChI=1S/C18H26FN3O2/c1-22(2)16(13-7-9-15(19)10-8-13)18(24)21-11-12-3-5-14(6-4-12)17(20)23/h7-10,12,14,16H,3-6,11H2,1-2H3,(H2,20,23)(H,21,24)/t12-,14-,16?
• InChIKey: UZTDMAPMJAIAST-OFCDMGMCSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide
• 别名: trans-4-({[(dimethylamino)(4-fluorophenyl)acetyl]amino}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8108015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17076482
• LogD (pH = 7.4): 1.5443771
• Log P: 1.6941028
• 摩尔折射率: 91.173 cm^3
• 极化性: 35.309765 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6