(1R,3S)-3-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}cyclopentan-1-amine

• ChemBase编号: 456160
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)13-2-1-3-16(11-13)25-15-6-8-23(9-7-15)17(24)12-4-5-14(22)10-12/h1-3,11-12,14-15H,4-10,22H2/t12-,14+/m0/s1
• InChIKey: DPRMUYZLIPIXAQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}cyclopentan-1-amine
• 别名: (1R*,3S*)-3-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90205467
• LogD (pH = 7.4): -0.49777687
• Log P: 2.1224568
• 摩尔折射率: 88.1454 cm^3
• 极化性: 33.610138 Å^3
• 极化表面积: 55.56 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: 2.78
• LOG S: -4.17
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3