(1R,3S)-3-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}cyclopentan-1-amine

• ChemBase编号: 628507
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N1CCN(CC1)CCCOc1ccc(F)cc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c20-16-3-6-18(7-4-16)25-13-1-8-22-9-11-23(12-10-22)19(24)15-2-5-17(21)14-15/h3-4,6-7,15,17H,1-2,5,8-14,21H2/t15-,17+/m0/s1
• InChIKey: VIVYGILVYQTOBR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.213138
• LogD (pH = 7.4): -1.4695878
• Log P: 1.286228
• 摩尔折射率: 95.8716 cm^3
• 极化性: 37.411762 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6