(1R,3S)-3-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}cyclopentan-1-amine

• ChemBase编号: 701502
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)CCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-14-12-16(20)3-5-18(14)25-11-10-22-6-8-23(9-7-22)19(24)15-2-4-17(21)13-15/h3,5,12,15,17H,2,4,6-11,13,21H2,1H3/t15-,17+/m0/s1
• InChIKey: AFCWLRRRQNQMFS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}cyclopentan-1-amine
• 别名: (1R*,3S*)-3-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}carbonyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9171821
• LogD (pH = 7.4): -0.47767696
• Log P: 2.2010324
• 摩尔折射率: 100.6358 cm^3
• 极化性: 39.534237 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5