(1s,4s)-4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}cyclohexan-1-amine

• ChemBase编号: 697895
• 分子式: C18H28FN3
• 平均质量: 305.4334232
• 单一同位素质量: 305.22672613
• SMILES: N1(c2ccc(cc2)F)CCN(C[C@@H]2CC[C@H](N)CC2)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H28FN3/c19-16-4-8-18(9-5-16)22-11-1-10-21(12-13-22)14-15-2-6-17(20)7-3-15/h4-5,8-9,15,17H,1-3,6-7,10-14,20H2/t15-,17+
• InChIKey: DJGITFYYFWKBPK-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}cyclohexan-1-amine
• 别名: (cis-4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7223287
• LogD (pH = 7.4): -2.422493
• Log P: 2.7517538
• 摩尔折射率: 90.6905 cm^3
• 极化性: 34.81288 Å^3
• 极化表面积: 32.5 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.81
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3