(1s,4s)-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}cyclohexan-1-ol

• ChemBase编号: 462811
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c20-17-6-2-15(3-7-17)14-21-10-1-11-22(13-12-21)19(24)16-4-8-18(23)9-5-16/h2-3,6-7,16,18,23H,1,4-5,8-14H2/t16-,18+
• InChIKey: HUIYFSIISIRDPC-MAEOIBBWSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}cyclohexanol

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): 0.118590035
• LogD (pH = 7.4): 1.663742
• Log P: 1.9181019
• 摩尔折射率: 92.8755 cm^3
• 极化性: 35.823566 Å^3
• 极化表面积: 43.78 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: 1.9
• LOG S: -3.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3