(1R,3S)-3-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)cyclopentan-1-amine

• ChemBase编号: 690300
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: C(=O)(N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O/c19-18(20,21)15-3-1-2-13(10-15)12-23-6-8-24(9-7-23)17(25)14-4-5-16(22)11-14/h1-3,10,14,16H,4-9,11-12,22H2/t14-,16+/m0/s1
• InChIKey: LAVKMDIQIGFITM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)cyclopentan-1-amine
• 别名: (1R*,3S*)-3-({4-[3-(trifluoromethyl)benzyl]-1-piperazinyl}carbonyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4972385
• LogD (pH = 7.4): -0.5906417
• Log P: 2.0418382
• 摩尔折射率: 90.8239 cm^3
• 极化性: 34.402534 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.1
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3